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

C27H29N5O2 — CID 3481391

IUPAC7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1C1CCCCC1
InChIInChI=1S/C27H29N5O2/c1-17-10-9-15-31-24(17)30-25-22(27(31)34)16-21(23(28)32(25)20-13-7-4-8-14-20)26(33)29-18(2)19-11-5-3-6-12-19/h3,5-6,9-12,15-16,18,20,28H,4,7-8,13-14H2,1-2H3,(H,29,33)/b28-23+
InChIKeyKHGJFOLFVIEUAP-WEMUOSSPSA-N
MW455.56 g/mol
LogP4.43
Rot. Bonds4

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

7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3481391) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-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-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3481391
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1C1CCCCC1
InChIInChI=1S/C27H29N5O2/c1-17-10-9-15-31-24(17)30-25-22(27(31)34)16-21(23(28)32(25)20-13-7-4-8-14-20)26(33)29-18(2)19-11-5-3-6-12-19/h3,5-6,9-12,15-16,18,20,28H,4,7-8,13-14H2,1-2H3,(H,29,33)/b28-23+
InChIKeyKHGJFOLFVIEUAP-WEMUOSSPSA-N
XLogP4.43
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.43
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-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-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-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3481391) is 7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-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-11-methyl-2-oxo-N-(1-phenylethyl)-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-11-methyl-2-oxo-N-(1-phenylethyl)-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)NC(C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1C1CCCCC1.
What is the InChIKey of 7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is KHGJFOLFVIEUAP-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17-10-9-15-31-24(17)30-25-22(27(31)34)16-21(23(28)32(25)20-13-7-4-8-14-20)26(33)29-18(2)19-11-5-3-6-12-19/h3,5-6,9-12,15-16,18,20,28H,4,7-8,13-14H2,1-2H3,(H,29,33)/b28-23+.
What are the key properties of 7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3481391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).