3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one

C137H173N12O18+ — CID 157265986

IUPAC3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one
SMILESCC(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)C)c1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCc1ccc(Oc2ccccc2)cc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1
InChIInChI=1S/C23H27N5O2.C23H34N2O2.C19H28N2O2.3C18H21NO3.C18H20O3/c1-15(2)23(29)18-5-6-21(25-10-18)27-13-20(14-27)30-22-9-17(7-8-24-22)19-11-26-28(12-19)16(3)4;1-16(2)22(26)15-25-14-20-12-21(25)13-24(20)10-6-8-18-7-5-9-19(11-18)23(27)17(3)4;1-14(2)19(22)11-16-6-5-7-17(10-16)18-12-20-21(13-18)8-9-23-15(3)4;1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15;2*1-14(2)17(20)13-21-10-11-22-18-9-8-16(12-19-18)15-6-4-3-5-7-15;1-14(2)18(19)13-20-12-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h5-12,15-16,20H,13-14H2,1-4H3;5,7,9,11,16-17,20-21H,6,8,10,12-15H2,1-4H3;5,7,10,12-16H,6,8-9,11H2,1-4H3;3*3-9,12,14H,10-11,13H2,1-2H3;3-11,14H,12-13H2,1-2H3/p+1/t;20-,21-;;;;;/m.0...../s1
InChIKeyLBXJNHNTYFSAMR-ZBGBSHQVSA-O
MW2275.96 g/mol
LogP25.10
Rot. Bonds55

About 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one

3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one (PubChem CID 157265986) has the molecular formula C137H173N12O18+ and a molecular weight of 2275.96 g/mol. Its IUPAC name is 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one
PubChem CID157265986
Molecular FormulaC137H173N12O18+
Molecular Weight2275.96 g/mol
Exact Mass2274.30
IUPAC Name3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one
SMILESCC(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)C)c1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCc1ccc(Oc2ccccc2)cc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1
InChIInChI=1S/C23H27N5O2.C23H34N2O2.C19H28N2O2.3C18H21NO3.C18H20O3/c1-15(2)23(29)18-5-6-21(25-10-18)27-13-20(14-27)30-22-9-17(7-8-24-22)19-11-26-28(12-19)16(3)4;1-16(2)22(26)15-25-14-20-12-21(25)13-24(20)10-6-8-18-7-5-9-19(11-18)23(27)17(3)4;1-14(2)19(22)11-16-6-5-7-17(10-16)18-12-20-21(13-18)8-9-23-15(3)4;1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15;2*1-14(2)17(20)13-21-10-11-22-18-9-8-16(12-19-18)15-6-4-3-5-7-15;1-14(2)18(19)13-20-12-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h5-12,15-16,20H,13-14H2,1-4H3;5,7,9,11,16-17,20-21H,6,8,10,12-15H2,1-4H3;5,7,10,12-16H,6,8-9,11H2,1-4H3;3*3-9,12,14H,10-11,13H2,1-2H3;3-11,14H,12-13H2,1-2H3/p+1/t;20-,21-;;;;;/m.0...../s1
InChIKeyLBXJNHNTYFSAMR-ZBGBSHQVSA-O
XLogP25.10
TPSA340.52 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds55
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002275.96
LogP ≤ 525.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
The IUPAC name of 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one (CID 157265986) is 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one is CC(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)C)c1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCc1ccc(Oc2ccccc2)cc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1.
What is the InChIKey of 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
The InChIKey is LBXJNHNTYFSAMR-ZBGBSHQVSA-O. The full InChI is InChI=1S/C23H27N5O2.C23H34N2O2.C19H28N2O2.3C18H21NO3.C18H20O3/c1-15(2)23(29)18-5-6-21(25-10-18)27-13-20(14-27)30-22-9-17(7-8-24-22)19-11-26-28(12-19)16(3)4;1-16(2)22(26)15-25-14-20-12-21(25)13-24(20)10-6-8-18-7-5-9-19(11-18)23(27)17(3)4;1-14(2)19(22)11-16-6-5-7-17(10-16)18-12-20-21(13-18)8-9-23-15(3)4;1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15;2*1-14(2)17(20)13-21-10-11-22-18-9-8-16(12-19-18)15-6-4-3-5-7-15;1-14(2)18(19)13-20-12-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h5-12,15-16,20H,13-14H2,1-4H3;5,7,9,11,16-17,20-21H,6,8,10,12-15H2,1-4H3;5,7,10,12-16H,6,8-9,11H2,1-4H3;3*3-9,12,14H,10-11,13H2,1-2H3;3-11,14H,12-13H2,1-2H3/p+1/t;20-,21-;;;;;/m.0...../s1.
What are the key properties of 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one has a molecular weight of 2275.96 g/mol, XLogP of 25.10, 55 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 157265986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).