7-cyclohexyl-6-imino-N-[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

C27H29N5O3 — CID 3835571

IUPAC7-cyclohexyl-6-imino-N-[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)NCCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C27H29N5O3/c1-35-20-12-10-18(11-13-20)14-15-29-26(33)21-17-22-25(30-23-9-5-6-16-31(23)27(22)34)32(24(21)28)19-7-3-2-4-8-19/h5-6,9-13,16-17,19,28H,2-4,7-8,14-15H2,1H3,(H,29,33)/b28-24+
InChIKeyVNGCHPGSPJBJQS-ZZIIXHQDSA-N
MW471.56 g/mol
LogP3.61
Rot. Bonds6

About 7-cyclohexyl-6-imino-N-[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

7-cyclohexyl-6-imino-N-[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 3835571) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 7-cyclohexyl-6-imino-N-[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 Name7-cyclohexyl-6-imino-N-[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 CID3835571
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name7-cyclohexyl-6-imino-N-[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)NCCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C27H29N5O3/c1-35-20-12-10-18(11-13-20)14-15-29-26(33)21-17-22-25(30-23-9-5-6-16-31(23)27(22)34)32(24(21)28)19-7-3-2-4-8-19/h5-6,9-13,16-17,19,28H,2-4,7-8,14-15H2,1H3,(H,29,33)/b28-24+
InChIKeyVNGCHPGSPJBJQS-ZZIIXHQDSA-N
XLogP3.61
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.61
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 7-cyclohexyl-6-imino-N-[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 7-cyclohexyl-6-imino-N-[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 3835571) is 7-cyclohexyl-6-imino-N-[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 7-cyclohexyl-6-imino-N-[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 7-cyclohexyl-6-imino-N-[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)NCCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCCC1.
What is the InChIKey of 7-cyclohexyl-6-imino-N-[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 VNGCHPGSPJBJQS-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-35-20-12-10-18(11-13-20)14-15-29-26(33)21-17-22-25(30-23-9-5-6-16-31(23)27(22)34)32(24(21)28)19-7-3-2-4-8-19/h5-6,9-13,16-17,19,28H,2-4,7-8,14-15H2,1H3,(H,29,33)/b28-24+.
What are the key properties of 7-cyclohexyl-6-imino-N-[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?
7-cyclohexyl-6-imino-N-[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 471.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-imino-N-[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 3835571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).