tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H32Cl2N2O4 — CID 142601897

IUPACtert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C28H32Cl2N2O4/c1-28(2,3)36-27(34)32-11-9-19(10-12-32)21-6-5-20-7-8-25(24(20)15-21)31(4)26(33)35-17-18-13-22(29)16-23(30)14-18/h5-6,9,13-16,25H,7-8,10-12,17H2,1-4H3
InChIKeyKIKYPHDLDAESAI-UHFFFAOYSA-N
MW531.48 g/mol
LogP7.27
Rot. Bonds4

About tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 142601897) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID142601897
Molecular FormulaC28H32Cl2N2O4
Molecular Weight531.48 g/mol
Exact Mass530.17
IUPAC Nametert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C28H32Cl2N2O4/c1-28(2,3)36-27(34)32-11-9-19(10-12-32)21-6-5-20-7-8-25(24(20)15-21)31(4)26(33)35-17-18-13-22(29)16-23(30)14-18/h5-6,9,13-16,25H,7-8,10-12,17H2,1-4H3
InChIKeyKIKYPHDLDAESAI-UHFFFAOYSA-N
XLogP7.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 142601897) is tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KIKYPHDLDAESAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4/c1-28(2,3)36-27(34)32-11-9-19(10-12-32)21-6-5-20-7-8-25(24(20)15-21)31(4)26(33)35-17-18-13-22(29)16-23(30)14-18/h5-6,9,13-16,25H,7-8,10-12,17H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 531.48 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3,5-dichlorophenyl)methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 142601897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).