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

C26H27N5O2 — CID 1319945

IUPAC7-benzyl-N-cyclohexyl-6-imino-11-methyl-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)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C26H27N5O2/c1-17-9-8-14-30-23(17)29-24-21(26(30)33)15-20(25(32)28-19-12-6-3-7-13-19)22(27)31(24)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19,27H,3,6-7,12-13,16H2,1H3,(H,28,32)/b27-22+
InChIKeyBBYOEVLEAANMRY-HPNDGRJYSA-N
MW441.54 g/mol
LogP3.55
Rot. Bonds4

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

7-benzyl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1319945) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 7-benzyl-N-cyclohexyl-6-imino-11-methyl-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-benzyl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1319945
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name7-benzyl-N-cyclohexyl-6-imino-11-methyl-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)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C26H27N5O2/c1-17-9-8-14-30-23(17)29-24-21(26(30)33)15-20(25(32)28-19-12-6-3-7-13-19)22(27)31(24)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19,27H,3,6-7,12-13,16H2,1H3,(H,28,32)/b27-22+
InChIKeyBBYOEVLEAANMRY-HPNDGRJYSA-N
XLogP3.55
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.55
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 7-benzyl-N-cyclohexyl-6-imino-11-methyl-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-benzyl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1319945) is 7-benzyl-N-cyclohexyl-6-imino-11-methyl-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-benzyl-N-cyclohexyl-6-imino-11-methyl-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-benzyl-N-cyclohexyl-6-imino-11-methyl-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)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is BBYOEVLEAANMRY-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-9-8-14-30-23(17)29-24-21(26(30)33)15-20(25(32)28-19-12-6-3-7-13-19)22(27)31(24)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19,27H,3,6-7,12-13,16H2,1H3,(H,28,32)/b27-22+.
What are the key properties of 7-benzyl-N-cyclohexyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-benzyl-N-cyclohexyl-6-imino-11-methyl-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 441.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-cyclohexyl-6-imino-11-methyl-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 1319945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).