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

C24H27N7O2 — CID 1080222

IUPACN-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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)NC2CCCC2)cc2c(=O)n3cc(C)ccc3nc2n1CCCn1ccnc1
InChIInChI=1S/C24H27N7O2/c1-16-7-8-20-28-22-19(24(33)31(20)14-16)13-18(23(32)27-17-5-2-3-6-17)21(25)30(22)11-4-10-29-12-9-26-15-29/h7-9,12-15,17,25H,2-6,10-11H2,1H3,(H,27,32)/b25-21+
InChIKeyRNJDVLJNFHIOHK-NJNXFGOHSA-N
MW445.53 g/mol
LogP2.40
Rot. Bonds6

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

N-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1080222) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1080222
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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)NC2CCCC2)cc2c(=O)n3cc(C)ccc3nc2n1CCCn1ccnc1
InChIInChI=1S/C24H27N7O2/c1-16-7-8-20-28-22-19(24(33)31(20)14-16)13-18(23(32)27-17-5-2-3-6-17)21(25)30(22)11-4-10-29-12-9-26-15-29/h7-9,12-15,17,25H,2-6,10-11H2,1H3,(H,27,32)/b25-21+
InChIKeyRNJDVLJNFHIOHK-NJNXFGOHSA-N
XLogP2.40
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.40
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-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1080222) is N-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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)NC2CCCC2)cc2c(=O)n3cc(C)ccc3nc2n1CCCn1ccnc1.
What is the InChIKey of N-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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 RNJDVLJNFHIOHK-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-16-7-8-20-28-22-19(24(33)31(20)14-16)13-18(23(32)27-17-5-2-3-6-17)21(25)30(22)11-4-10-29-12-9-26-15-29/h7-9,12-15,17,25H,2-6,10-11H2,1H3,(H,27,32)/b25-21+.
What are the key properties of N-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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 445.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-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 1080222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).