tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H35Cl2N3O4 — CID 59177603

About tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177603) has the molecular formula C33H35Cl2N3O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177603
• Molecular Formula: C33H35Cl2N3O4
• Molecular Weight: 608.57 g/mol
• Exact Mass: 607.20
• IUPAC Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccncc3)c2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
• InChI: InChI=1S/C33H35Cl2N3O4/c1-33(2,3)42-32(40)37-17-14-27(23-6-4-8-26(18-23)41-21-22-12-15-36-16-13-22)28(20-37)31(39)38(25-10-11-25)19-24-7-5-9-29(34)30(24)35/h4-9,12-13,15-16,18,25H,10-11,14,17,19-21H2,1-3H3
• InChIKey: ISSVNBBQYRQFAW-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177603) is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccncc3)c2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1.

What is the InChIKey of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is ISSVNBBQYRQFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O4/c1-33(2,3)42-32(40)37-17-14-27(23-6-4-8-26(18-23)41-21-22-12-15-36-16-13-22)28(20-37)31(39)38(25-10-11-25)19-24-7-5-9-29(34)30(24)35/h4-9,12-13,15-16,18,25H,10-11,14,17,19-21H2,1-3H3.

What are the key properties of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 608.57 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).