tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate

C27H33ClN4O4 — CID 143310361

About tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate (PubChem CID 143310361) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 143310361
• Molecular Formula: C27H33ClN4O4
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate
• SMILES: CC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)[nH]c(C)cc12
• InChI: InChI=1S/C27H33ClN4O4/c1-16-13-20-22(17(2)33)25(31-12-8-10-19(15-31)30-26(35)36-27(3,4)5)32(23(20)24(34)29-16)14-18-9-6-7-11-21(18)28/h6-7,9,11,13,19H,8,10,12,14-15H2,1-5H3,(H,29,34)(H,30,35)/t19-/m1/s1
• InChIKey: COIJMZIHGLWDEL-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate (CID 143310361) is tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate is CC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)[nH]c(C)cc12.

What is the InChIKey of tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is COIJMZIHGLWDEL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-16-13-20-22(17(2)33)25(31-12-8-10-19(15-31)30-26(35)36-27(3,4)5)32(23(20)24(34)29-16)14-18-9-6-7-11-21(18)28/h6-7,9,11,13,19H,8,10,12,14-15H2,1-5H3,(H,29,34)(H,30,35)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 513.04 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 143310361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).