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

C41H50N2O7 — CID 59177664

IUPACtert-butyl 5-[cyclopropyl-[[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)cc(OCCOC2CCCCO2)c1
InChIInChI=1S/C41H50N2O7/c1-41(2,3)50-40(45)42-19-18-36(32-14-10-13-31(25-32)30-11-6-5-7-12-30)37(28-42)39(44)43(33-16-17-33)27-29-23-34(46-4)26-35(24-29)47-21-22-49-38-15-8-9-20-48-38/h5-7,10-14,23-26,33,38H,8-9,15-22,27-28H2,1-4H3
InChIKeyMPXKLDQVXBCPHI-UHFFFAOYSA-N
MW682.86 g/mol
LogP7.87
Rot. Bonds12

About 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

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 (PubChem CID 59177664) has the molecular formula C41H50N2O7 and a molecular weight of 682.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-[[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59177664
Molecular FormulaC41H50N2O7
Molecular Weight682.86 g/mol
Exact Mass682.36
IUPAC Nametert-butyl 5-[cyclopropyl-[[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)cc(OCCOC2CCCCO2)c1
InChIInChI=1S/C41H50N2O7/c1-41(2,3)50-40(45)42-19-18-36(32-14-10-13-31(25-32)30-11-6-5-7-12-30)37(28-42)39(44)43(33-16-17-33)27-29-23-34(46-4)26-35(24-29)47-21-22-49-38-15-8-9-20-48-38/h5-7,10-14,23-26,33,38H,8-9,15-22,27-28H2,1-4H3
InChIKeyMPXKLDQVXBCPHI-UHFFFAOYSA-N
XLogP7.87
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177496
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
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-(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-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177646
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(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177560
tert-butyl 5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177645
N-cyclopropyl-N-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 11526556
N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 11684198
tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177500
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)cc(OCCOC2CCCCO2)c1.
What is the InChIKey of 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?
The InChIKey is MPXKLDQVXBCPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O7/c1-41(2,3)50-40(45)42-19-18-36(32-14-10-13-31(25-32)30-11-6-5-7-12-30)37(28-42)39(44)43(33-16-17-33)27-29-23-34(46-4)26-35(24-29)47-21-22-49-38-15-8-9-20-48-38/h5-7,10-14,23-26,33,38H,8-9,15-22,27-28H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 682.86 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59177664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).