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

C24H30ClN5O2 — CID 123777538

IUPAC4-(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
SMILESNCC1CCC(C(=O)Nc2cccc3c2-c2nc([nH]c2Cl)CCC=CCCC(=O)N3)CC1
InChIInChI=1S/C24H30ClN5O2/c25-23-22-21-17(27-20(31)9-4-2-1-3-8-19(29-22)30-23)6-5-7-18(21)28-24(32)16-12-10-15(14-26)11-13-16/h1-2,5-7,15-16H,3-4,8-14,26H2,(H,27,31)(H,28,32)(H,29,30)
InChIKeyNSHSCBXSIYVYBG-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.65
Rot. Bonds3

About 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

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 (PubChem CID 123777538) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID123777538
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name4-(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
SMILESNCC1CCC(C(=O)Nc2cccc3c2-c2nc([nH]c2Cl)CCC=CCCC(=O)N3)CC1
InChIInChI=1S/C24H30ClN5O2/c25-23-22-21-17(27-20(31)9-4-2-1-3-8-19(29-22)30-23)6-5-7-18(21)28-24(32)16-12-10-15(14-26)11-13-16/h1-2,5-7,15-16H,3-4,8-14,26H2,(H,27,31)(H,28,32)(H,29,30)
InChIKeyNSHSCBXSIYVYBG-UHFFFAOYSA-N
XLogP4.65
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 18998596
methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate
CID 66745120
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
CID 79511939
4-(aminomethyl)-N-(2-methoxyphenyl)cyclohexane-1-carboxamide
CID 79527313
4-(aminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)cyclohexane-1-carboxamide
CID 104963823
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide
CID 79511251
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
CID 79511933
4-(aminomethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide;dihydrobromide
CID 18998617
N-(2,3-dichlorophenyl)cyclopropanecarboxamide
CID 4652086
N-(2-chlorophenyl)cyclopropanecarboxamide
CID 849222
N-[2-(aminomethyl)-3-bromophenyl]cyclopropanecarboxamide
CID 151325268
tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate
CID 66744731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC1CCC(C(=O)Nc2cccc3c2-c2nc([nH]c2Cl)CCC=CCCC(=O)N3)CC1.
What is the InChIKey of 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?
The InChIKey is NSHSCBXSIYVYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c25-23-22-21-17(27-20(31)9-4-2-1-3-8-19(29-22)30-23)6-5-7-18(21)28-24(32)16-12-10-15(14-26)11-13-16/h1-2,5-7,15-16H,3-4,8-14,26H2,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 455.99 g/mol, XLogP of 4.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123777538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).