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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESCC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)[nH]c(C)cc12
InChIInChI=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
InChIKeyCOIJMZIHGLWDEL-LJQANCHMSA-N
MW513.04 g/mol
LogP5.04
Rot. Bonds5

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 NameTert-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 CID143310361
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Nametert-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
SMILESCC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2Cl)c2c(=O)[nH]c(C)cc12
InChIInChI=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
InChIKeyCOIJMZIHGLWDEL-LJQANCHMSA-N
XLogP5.04
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).

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