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

C21H25N5O2 — CID 1080214

IUPACN-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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)ccc3nc2n1C(C)C
InChIInChI=1S/C21H25N5O2/c1-12(2)26-18(22)15(20(27)23-14-6-4-5-7-14)10-16-19(26)24-17-9-8-13(3)11-25(17)21(16)28/h8-12,14,22H,4-7H2,1-3H3,(H,23,27)/b22-18+
InChIKeyQDIKNOUQPAJSAF-RELWKKBWSA-N
MW379.46 g/mol
LogP2.69
Rot. Bonds3

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

N-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1080214) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1080214
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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)ccc3nc2n1C(C)C
InChIInChI=1S/C21H25N5O2/c1-12(2)26-18(22)15(20(27)23-14-6-4-5-7-14)10-16-19(26)24-17-9-8-13(3)11-25(17)21(16)28/h8-12,14,22H,4-7H2,1-3H3,(H,23,27)/b22-18+
InChIKeyQDIKNOUQPAJSAF-RELWKKBWSA-N
XLogP2.69
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-13-methyl-2-oxo-7-propan-2-yl-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-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1080214) is N-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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-13-methyl-2-oxo-7-propan-2-yl-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-13-methyl-2-oxo-7-propan-2-yl-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)ccc3nc2n1C(C)C.
What is the InChIKey of N-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is QDIKNOUQPAJSAF-RELWKKBWSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-12(2)26-18(22)15(20(27)23-14-6-4-5-7-14)10-16-19(26)24-17-9-8-13(3)11-25(17)21(16)28/h8-12,14,22H,4-7H2,1-3H3,(H,23,27)/b22-18+.
What are the key properties of N-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1080214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).