4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

C15H18N4O3 — CID 18998596

IUPAC4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)Nc2ccnc3c2C(=O)C(=O)N3)CC1
InChIInChI=1S/C15H18N4O3/c16-7-8-1-3-9(4-2-8)14(21)18-10-5-6-17-13-11(10)12(20)15(22)19-13/h5-6,8-9H,1-4,7,16H2,(H2,17,18,19,20,21,22)
InChIKeyVXHQLTCDDFDITG-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.92
Rot. Bonds3

About 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 18998596) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
PubChem CID18998596
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)Nc2ccnc3c2C(=O)C(=O)N3)CC1
InChIInChI=1S/C15H18N4O3/c16-7-8-1-3-9(4-2-8)14(21)18-10-5-6-17-13-11(10)12(20)15(22)19-13/h5-6,8-9H,1-4,7,16H2,(H2,17,18,19,20,21,22)
InChIKeyVXHQLTCDDFDITG-UHFFFAOYSA-N
XLogP0.92
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide;dihydrobromide
CID 18998617
4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide
CID 22353672
4-(aminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)cyclohexane-1-carboxamide
CID 104963823
4-(aminomethyl)-N-(5-bromopyrazin-2-yl)cyclohexane-1-carboxamide
CID 79526691
4-(aminomethyl)-N-(5-bromo-2-methylphenyl)cyclohexane-1-carboxamide
CID 79527030
4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate
CID 18998585
4-(aminomethyl)-N-(18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl)cyclohexane-1-carboxamide
CID 123777538
4-(aminomethyl)-N-(2-methoxyphenyl)cyclohexane-1-carboxamide
CID 79527313
N-(6-oxo-1H-pyrimidin-2-yl)cyclopropanecarboxamide
CID 123394548
4-(aminomethyl)-N-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxamide
CID 79526871
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide
CID 79511251
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
CID 79511933

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 18998596) is 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)Nc2ccnc3c2C(=O)C(=O)N3)CC1.
What is the InChIKey of 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The InChIKey is VXHQLTCDDFDITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c16-7-8-1-3-9(4-2-8)14(21)18-10-5-6-17-13-11(10)12(20)15(22)19-13/h5-6,8-9H,1-4,7,16H2,(H2,17,18,19,20,21,22).
What are the key properties of 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?
4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 18998596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).