N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide

C52H46N4O4 — CID 163697692

IUPACN-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide
SMILES[C-]#[N+]c1cc(OC)c(-c2cccc3cccc(-c4ccc(-c5cccc6cccc(-c7c(C)cc(C#N)cc7C)c56)c(NC(=O)C(C)C)c4NC(=O)C(C)C)c23)c(OC)c1
InChIInChI=1S/C52H46N4O4/c1-29(2)51(57)55-49-39(37-18-10-14-34-16-12-20-41(46(34)37)45-31(5)24-33(28-53)25-32(45)6)22-23-40(50(49)56-52(58)30(3)4)38-19-11-15-35-17-13-21-42(47(35)38)48-43(59-8)26-36(54-7)27-44(48)60-9/h10-27,29-30H,1-6,8-9H3,(H,55,57)(H,56,58)
InChIKeyZCBSCAXNFCFCJB-UHFFFAOYSA-N
MW790.96 g/mol
LogP12.91
Rot. Bonds10

About N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide

N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide (PubChem CID 163697692) has the molecular formula C52H46N4O4 and a molecular weight of 790.96 g/mol. Its IUPAC name is N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide
PubChem CID163697692
Molecular FormulaC52H46N4O4
Molecular Weight790.96 g/mol
Exact Mass790.35
IUPAC NameN-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide
SMILES[C-]#[N+]c1cc(OC)c(-c2cccc3cccc(-c4ccc(-c5cccc6cccc(-c7c(C)cc(C#N)cc7C)c56)c(NC(=O)C(C)C)c4NC(=O)C(C)C)c23)c(OC)c1
InChIInChI=1S/C52H46N4O4/c1-29(2)51(57)55-49-39(37-18-10-14-34-16-12-20-41(46(34)37)45-31(5)24-33(28-53)25-32(45)6)22-23-40(50(49)56-52(58)30(3)4)38-19-11-15-35-17-13-21-42(47(35)38)48-43(59-8)26-36(54-7)27-44(48)60-9/h10-27,29-30H,1-6,8-9H3,(H,55,57)(H,56,58)
InChIKeyZCBSCAXNFCFCJB-UHFFFAOYSA-N
XLogP12.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 512.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile
CID 156667131
4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile
CID 156667106
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
N-(2,6-dimethylphenyl)-2-methylpropanamide;yttrium
CID 158388394
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate
CID 58553410
4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 55719091
(2S)-N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27205425
2-[27-(2-isocyano-4,5-dimethylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile
CID 156667044
(2S)-2-amino-N-(2-cyano-6-methoxyphenyl)-3-methylpentanamide
CID 107467870
4-cyano-2-fluoro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 2993174
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778

Frequently Asked Questions

What is the IUPAC name of N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide?
The IUPAC name of N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide (CID 163697692) is N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide is [C-]#[N+]c1cc(OC)c(-c2cccc3cccc(-c4ccc(-c5cccc6cccc(-c7c(C)cc(C#N)cc7C)c56)c(NC(=O)C(C)C)c4NC(=O)C(C)C)c23)c(OC)c1.
What is the InChIKey of N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide?
The InChIKey is ZCBSCAXNFCFCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O4/c1-29(2)51(57)55-49-39(37-18-10-14-34-16-12-20-41(46(34)37)45-31(5)24-33(28-53)25-32(45)6)22-23-40(50(49)56-52(58)30(3)4)38-19-11-15-35-17-13-21-42(47(35)38)48-43(59-8)26-36(54-7)27-44(48)60-9/h10-27,29-30H,1-6,8-9H3,(H,55,57)(H,56,58).
What are the key properties of N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide?
N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide has a molecular weight of 790.96 g/mol, XLogP of 12.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[8-(4-cyano-2,6-dimethylphenyl)naphthalen-1-yl]-3-[8-(4-isocyano-2,6-dimethoxyphenyl)naphthalen-1-yl]-2-(2-methylpropanoylamino)phenyl]-2-methylpropanamide is sourced from PubChem (CID 163697692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).