N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide

C27H20N4O2 — CID 10812634

IUPACN-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2cn1
InChIInChI=1S/C27H20N4O2/c32-26(22-15-19-9-4-5-10-20(19)16-28-22)30-25-27(33)31-14-13-18-11-6-12-21(24(18)31)23(29-25)17-7-2-1-3-8-17/h1-12,15-16,25H,13-14H2,(H,30,32)/t25-/m0/s1
InChIKeyMHRHYMTVTFSTHJ-VWLOTQADSA-N
MW432.48 g/mol
LogP3.73
Rot. Bonds3

About N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide

N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide (PubChem CID 10812634) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide
PubChem CID10812634
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC NameN-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2cn1
InChIInChI=1S/C27H20N4O2/c32-26(22-15-19-9-4-5-10-20(19)16-28-22)30-25-27(33)31-14-13-18-11-6-12-21(24(18)31)23(29-25)17-7-2-1-3-8-17/h1-12,15-16,25H,13-14H2,(H,30,32)/t25-/m0/s1
InChIKeyMHRHYMTVTFSTHJ-VWLOTQADSA-N
XLogP3.73
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide (CID 10812634) is N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2cn1.
What is the InChIKey of N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide?
The InChIKey is MHRHYMTVTFSTHJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20N4O2/c32-26(22-15-19-9-4-5-10-20(19)16-28-22)30-25-27(33)31-14-13-18-11-6-12-21(24(18)31)23(29-25)17-7-2-1-3-8-17/h1-12,15-16,25H,13-14H2,(H,30,32)/t25-/m0/s1.
What are the key properties of N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide?
N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11R)-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10812634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).