(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C23H30N4O — CID 133120663

IUPAC(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)n(C)n1
InChIInChI=1S/C23H30N4O/c1-15(2)19-13-20(25(3)24-19)23(28)27-14-18(16-7-5-4-6-8-16)22-21(27)17-9-11-26(22)12-10-17/h4-8,13,15,17-18,21-22H,9-12,14H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyAFHDSXNHHKRGPZ-COPCDDAFSA-N
MW378.52 g/mol
LogP3.25
Rot. Bonds3

About (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 133120663) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID133120663
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)n(C)n1
InChIInChI=1S/C23H30N4O/c1-15(2)19-13-20(25(3)24-19)23(28)27-14-18(16-7-5-4-6-8-16)22-21(27)17-9-11-26(22)12-10-17/h4-8,13,15,17-18,21-22H,9-12,14H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyAFHDSXNHHKRGPZ-COPCDDAFSA-N
XLogP3.25
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56888688
(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56903831
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183
2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56865972
(2-cyclopropylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117877
(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133122571
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 133120663) is (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is CC(C)c1cc(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)n(C)n1.
What is the InChIKey of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is AFHDSXNHHKRGPZ-COPCDDAFSA-N. The full InChI is InChI=1S/C23H30N4O/c1-15(2)19-13-20(25(3)24-19)23(28)27-14-18(16-7-5-4-6-8-16)22-21(27)17-9-11-26(22)12-10-17/h4-8,13,15,17-18,21-22H,9-12,14H2,1-3H3/t18-,21+,22+/m1/s1.
What are the key properties of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 133120663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).