1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C16H27N3O2 — CID 103195078

IUPAC1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCC1(C(=O)N2CCCC3C(=O)NCC32)CCCCCC1
InChIInChI=1S/C16H27N3O2/c17-11-16(7-3-1-2-4-8-16)15(21)19-9-5-6-12-13(19)10-18-14(12)20/h12-13H,1-11,17H2,(H,18,20)
InChIKeyUQCMVFFZSOUCAY-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.02
Rot. Bonds2

About 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195078) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195078
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCC1(C(=O)N2CCCC3C(=O)NCC32)CCCCCC1
InChIInChI=1S/C16H27N3O2/c17-11-16(7-3-1-2-4-8-16)15(21)19-9-5-6-12-13(19)10-18-14(12)20/h12-13H,1-11,17H2,(H,18,20)
InChIKeyUQCMVFFZSOUCAY-UHFFFAOYSA-N
XLogP1.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopentane-1-carbonitrile
CID 103195523
N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide
CID 103197557
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone
CID 82747221
chloromethyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 164660381
1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103197357
1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197695
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
N'-hydroxy-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103198161
1-(5-amino-2-fluorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194198
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
[4-(aminomethyl)oxan-4-yl]-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 115439257
1-(3,4-dihydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280802

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103195078) is 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is NCC1(C(=O)N2CCCC3C(=O)NCC32)CCCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UQCMVFFZSOUCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c17-11-16(7-3-1-2-4-8-16)15(21)19-9-5-6-12-13(19)10-18-14(12)20/h12-13H,1-11,17H2,(H,18,20).
What are the key properties of 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 293.41 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).