tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C35H39ClN2O3 — CID 143260146

IUPACtert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc(Cl)c1CN(C(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1)C1CC1C
InChIInChI=1S/C35H39ClN2O3/c1-23-11-9-16-31(36)29(23)22-38(32-19-24(32)2)33(39)30-21-37(34(40)41-35(3,4)5)18-17-28(30)27-15-10-14-26(20-27)25-12-7-6-8-13-25/h6-16,20,24,32H,17-19,21-22H2,1-5H3
InChIKeyICMULEQAJFXTSD-UHFFFAOYSA-N
MW571.16 g/mol
LogP8.15
Rot. Bonds6

About tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143260146) has the molecular formula C35H39ClN2O3 and a molecular weight of 571.16 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143260146
Molecular FormulaC35H39ClN2O3
Molecular Weight571.16 g/mol
Exact Mass570.26
IUPAC Nametert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc(Cl)c1CN(C(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1)C1CC1C
InChIInChI=1S/C35H39ClN2O3/c1-23-11-9-16-31(36)29(23)22-38(32-19-24(32)2)33(39)30-21-37(34(40)41-35(3,4)5)18-17-28(30)27-15-10-14-26(20-27)25-12-7-6-8-13-25/h6-16,20,24,32H,17-19,21-22H2,1-5H3
InChIKeyICMULEQAJFXTSD-UHFFFAOYSA-N
XLogP8.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.16
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate 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

tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177320
tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177500
tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177560
tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177428
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628
tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177339
tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177496
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177603
tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177386
tert-butyl 5-[cyclopropyl-[[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177664
tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143260146) is tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cccc(Cl)c1CN(C(=O)C1=C(c2cccc(-c3ccccc3)c2)CCN(C(=O)OC(C)(C)C)C1)C1CC1C.
What is the InChIKey of tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ICMULEQAJFXTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN2O3/c1-23-11-9-16-31(36)29(23)22-38(32-19-24(32)2)33(39)30-21-37(34(40)41-35(3,4)5)18-17-28(30)27-15-10-14-26(20-27)25-12-7-6-8-13-25/h6-16,20,24,32H,17-19,21-22H2,1-5H3.
What are the key properties of tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 571.16 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chloro-6-methylphenyl)methyl-(2-methylcyclopropyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143260146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).