tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate

C25H31ClN6O4 — CID 58874240

About tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate (PubChem CID 58874240) has the molecular formula C25H31ClN6O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 58874240
• Molecular Formula: C25H31ClN6O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.21
• IUPAC Name: tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
• SMILES: Cn1c(C(N)=O)cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O
• InChI: InChI=1S/C25H31ClN6O4/c1-25(2,3)36-24(35)28-16-9-7-11-31(14-16)23-29-18-12-19(21(27)33)30(4)22(34)20(18)32(23)13-15-8-5-6-10-17(15)26/h5-6,8,10,12,16H,7,9,11,13-14H2,1-4H3,(H2,27,33)(H,28,35)/t16-/m1/s1
• InChIKey: YFNJOQXOKRAQJU-MRXNPFEDSA-N
• XLogP: 3.03
• TPSA: 124.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate (CID 58874240) is tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate is Cn1c(C(N)=O)cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.

What is the InChIKey of tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is YFNJOQXOKRAQJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31ClN6O4/c1-25(2,3)36-24(35)28-16-9-7-11-31(14-16)23-29-18-12-19(21(27)33)30(4)22(34)20(18)32(23)13-15-8-5-6-10-17(15)26/h5-6,8,10,12,16H,7,9,11,13-14H2,1-4H3,(H2,27,33)(H,28,35)/t16-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 515.01 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58874240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).