N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C25H29N7O2 — CID 4134273

IUPACN-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C25H29N7O2/c1-17-7-5-12-32-22(17)29-23-20(25(32)34)15-19(24(33)28-18-8-3-2-4-9-18)21(26)31(23)13-6-11-30-14-10-27-16-30/h5,7,10,12,14-16,18,26H,2-4,6,8-9,11,13H2,1H3,(H,28,33)/b26-21+
InChIKeyMMDHINBZJWUVKM-YYADALCUSA-N
MW459.55 g/mol
LogP2.79
Rot. Bonds6

About N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 4134273) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID4134273
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC NameN-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C25H29N7O2/c1-17-7-5-12-32-22(17)29-23-20(25(32)34)15-19(24(33)28-18-8-3-2-4-9-18)21(26)31(23)13-6-11-30-14-10-27-16-30/h5,7,10,12,14-16,18,26H,2-4,6,8-9,11,13H2,1H3,(H,28,33)/b26-21+
InChIKeyMMDHINBZJWUVKM-YYADALCUSA-N
XLogP2.79
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 4134273) is N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.
What is the InChIKey of N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is MMDHINBZJWUVKM-YYADALCUSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-17-7-5-12-32-22(17)29-23-20(25(32)34)15-19(24(33)28-18-8-3-2-4-9-18)21(26)31(23)13-6-11-30-14-10-27-16-30/h5,7,10,12,14-16,18,26H,2-4,6,8-9,11,13H2,1H3,(H,28,33)/b26-21+.
What are the key properties of N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 4134273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).