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

C26H27N5O3 — CID 3696689

IUPACN-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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)n3ccccc3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C26H27N5O3/c1-34-19-11-9-17(10-12-19)13-15-31-23(27)20(25(32)28-18-6-2-3-7-18)16-21-24(31)29-22-8-4-5-14-30(22)26(21)33/h4-5,8-12,14,16,18,27H,2-3,6-7,13,15H2,1H3,(H,28,32)/b27-23+
InChIKeyXHBJRDDJOAHADX-SLEBQGDGSA-N
MW457.53 g/mol
LogP3.05
Rot. Bonds6

About N-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3696689) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3696689
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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)n3ccccc3nc2n1CCc1ccc(OC)cc1
InChIInChI=1S/C26H27N5O3/c1-34-19-11-9-17(10-12-19)13-15-31-23(27)20(25(32)28-18-6-2-3-7-18)16-21-24(31)29-22-8-4-5-14-30(22)26(21)33/h4-5,8-12,14,16,18,27H,2-3,6-7,13,15H2,1H3,(H,28,32)/b27-23+
InChIKeyXHBJRDDJOAHADX-SLEBQGDGSA-N
XLogP3.05
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.05
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-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3696689) is N-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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-7-[2-(4-methoxyphenyl)ethyl]-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-7-[2-(4-methoxyphenyl)ethyl]-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)n3ccccc3nc2n1CCc1ccc(OC)cc1.
What is the InChIKey of N-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is XHBJRDDJOAHADX-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-34-19-11-9-17(10-12-19)13-15-31-23(27)20(25(32)28-18-6-2-3-7-18)16-21-24(31)29-22-8-4-5-14-30(22)26(21)33/h4-5,8-12,14,16,18,27H,2-3,6-7,13,15H2,1H3,(H,28,32)/b27-23+.
What are the key properties of N-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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-7-[2-(4-methoxyphenyl)ethyl]-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 457.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-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 3696689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).