N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C23H27N5O3 — CID 3162243

IUPACN-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NC4CCCC4)cc3c(=O)n2c1
InChIInChI=1S/C23H27N5O3/c1-14-8-9-19-26-21-18(23(30)28(19)13-14)11-17(22(29)25-15-5-2-3-6-15)20(27-21)24-12-16-7-4-10-31-16/h8-9,11,13,15-16H,2-7,10,12H2,1H3,(H,24,27)(H,25,29)
InChIKeyOELHHNUKKORPEZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.81
Rot. Bonds5

About N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 3162243) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID3162243
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NC4CCCC4)cc3c(=O)n2c1
InChIInChI=1S/C23H27N5O3/c1-14-8-9-19-26-21-18(23(30)28(19)13-14)11-17(22(29)25-15-5-2-3-6-15)20(27-21)24-12-16-7-4-10-31-16/h8-9,11,13,15-16H,2-7,10,12H2,1H3,(H,24,27)(H,25,29)
InChIKeyOELHHNUKKORPEZ-UHFFFAOYSA-N
XLogP2.81
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The IUPAC name of N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 3162243) is N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.
What is the SMILES notation for N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The canonical SMILES for N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is Cc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NC4CCCC4)cc3c(=O)n2c1.
What is the InChIKey of N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The InChIKey is OELHHNUKKORPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-8-9-19-26-21-18(23(30)28(19)13-14)11-17(22(29)25-15-5-2-3-6-15)20(27-21)24-12-16-7-4-10-31-16/h8-9,11,13,15-16H,2-7,10,12H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-13-methyl-2-oxo-6-(oxolan-2-ylmethylamino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 3162243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).