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

C25H32N6O3 — CID 1077468

IUPACN-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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)n3cccc(C)c3nc2n1CCCN1CCOCC1
InChIInChI=1S/C25H32N6O3/c1-17-6-4-10-31-22(17)28-23-20(25(31)33)16-19(24(32)27-18-7-2-3-8-18)21(26)30(23)11-5-9-29-12-14-34-15-13-29/h4,6,10,16,18,26H,2-3,5,7-9,11-15H2,1H3,(H,27,32)/b26-21+
InChIKeyLFKDXQLAOHUJRH-YYADALCUSA-N
MW464.57 g/mol
LogP1.83
Rot. Bonds6

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

N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077468) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1077468
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC NameN-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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)n3cccc(C)c3nc2n1CCCN1CCOCC1
InChIInChI=1S/C25H32N6O3/c1-17-6-4-10-31-22(17)28-23-20(25(31)33)16-19(24(32)27-18-7-2-3-8-18)21(26)30(23)11-5-9-29-12-14-34-15-13-29/h4,6,10,16,18,26H,2-3,5,7-9,11-15H2,1H3,(H,27,32)/b26-21+
InChIKeyLFKDXQLAOHUJRH-YYADALCUSA-N
XLogP1.83
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.83
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-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077468) is N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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)n3cccc(C)c3nc2n1CCCN1CCOCC1.
What is the InChIKey of N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is LFKDXQLAOHUJRH-YYADALCUSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-17-6-4-10-31-22(17)28-23-20(25(31)33)16-19(24(32)27-18-7-2-3-8-18)21(26)30(23)11-5-9-29-12-14-34-15-13-29/h4,6,10,16,18,26H,2-3,5,7-9,11-15H2,1H3,(H,27,32)/b26-21+.
What are the key properties of N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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 464.57 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-imino-11-methyl-7-(3-morpholin-4-ylpropyl)-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 1077468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).