7-(3-imidazol-1-ylpropyl)-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

C27H27N7O2 — CID 3243721

IUPAC7-(3-imidazol-1-ylpropyl)-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)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C27H27N7O2/c1-18-8-6-13-34-24(18)31-25-22(27(34)36)16-21(26(35)30-19(2)20-9-4-3-5-10-20)23(28)33(25)14-7-12-32-15-11-29-17-32/h3-6,8-11,13,15-17,19,28H,7,12,14H2,1-2H3,(H,30,35)/b28-23+
InChIKeyDAVVTPNCNRGHGY-WEMUOSSPSA-N
MW481.56 g/mol
LogP3.21
Rot. Bonds7

About 7-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 3243721) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 7-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 CID3243721
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name7-(3-imidazol-1-ylpropyl)-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)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C27H27N7O2/c1-18-8-6-13-34-24(18)31-25-22(27(34)36)16-21(26(35)30-19(2)20-9-4-3-5-10-20)23(28)33(25)14-7-12-32-15-11-29-17-32/h3-6,8-11,13,15-17,19,28H,7,12,14H2,1-2H3,(H,30,35)/b28-23+
InChIKeyDAVVTPNCNRGHGY-WEMUOSSPSA-N
XLogP3.21
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 3243721) is 7-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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)c3nc2n1CCCn1ccnc1.
What is the InChIKey of 7-(3-imidazol-1-ylpropyl)-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 DAVVTPNCNRGHGY-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-18-8-6-13-34-24(18)31-25-22(27(34)36)16-21(26(35)30-19(2)20-9-4-3-5-10-20)23(28)33(25)14-7-12-32-15-11-29-17-32/h3-6,8-11,13,15-17,19,28H,7,12,14H2,1-2H3,(H,30,35)/b28-23+.
What are the key properties of 7-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 481.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-imidazol-1-ylpropyl)-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 3243721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).