methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate

C23H34N2O6 — CID 67520080

IUPACmethyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2c(n(CC3OCCCO3)c1=O)CCCCCC2)C(C)C
InChIInChI=1S/C23H34N2O6/c1-15(2)20(23(28)29-3)24-21(26)17-13-16-9-6-4-5-7-10-18(16)25(22(17)27)14-19-30-11-8-12-31-19/h13,15,19-20H,4-12,14H2,1-3H3,(H,24,26)
InChIKeyIKALZYNPGKIZDM-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate

methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 67520080) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate
PubChem CID67520080
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Namemethyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2c(n(CC3OCCCO3)c1=O)CCCCCC2)C(C)C
InChIInChI=1S/C23H34N2O6/c1-15(2)20(23(28)29-3)24-21(26)17-13-16-9-6-4-5-7-10-18(16)25(22(17)27)14-19-30-11-8-12-31-19/h13,15,19-20H,4-12,14H2,1-3H3,(H,24,26)
InChIKeyIKALZYNPGKIZDM-UHFFFAOYSA-N
XLogP2.20
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 69475366
methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 67520068
(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
CID 69474063
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
CID 69493567
2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbohydrazide
CID 82522709
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 11697361
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
CID 69475449
methyl (2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoate
CID 51681667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate (CID 67520080) is methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc2c(n(CC3OCCCO3)c1=O)CCCCCC2)C(C)C.
What is the InChIKey of methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is IKALZYNPGKIZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-15(2)20(23(28)29-3)24-21(26)17-13-16-9-6-4-5-7-10-18(16)25(22(17)27)14-19-30-11-8-12-31-19/h13,15,19-20H,4-12,14H2,1-3H3,(H,24,26).
What are the key properties of methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 434.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67520080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).