tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C37H45N7O6 — CID 164556115

About tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 164556115) has the molecular formula C37H45N7O6 and a molecular weight of 683.81 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
• PubChem CID: 164556115
• Molecular Formula: C37H45N7O6
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.34
• IUPAC Name: tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](NC(=O)OC(C)(C)C)C3)cc2nc(-c3cc4ccc([C@@H](C)N5CCOC5=O)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C37H45N7O6/c1-20(41-13-14-49-36(41)47)26-11-9-23-15-29(42(33(23)38-26)19-22-7-8-22)32-21(2)43-30(40-32)16-24(17-31(43)48-6)34(45)44-25-10-12-28(44)27(18-25)39-35(46)50-37(3,4)5/h9,11,15-17,20,22,25,27-28H,7-8,10,12-14,18-19H2,1-6H3,(H,39,46)/t20-,25+,27-,28-/m1/s1
• InChIKey: HJIIDJNPTVRSTH-UBBIZQNTSA-N
• XLogP: 5.86
• TPSA: 132.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 164556115) is tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](NC(=O)OC(C)(C)C)C3)cc2nc(-c3cc4ccc([C@@H](C)N5CCOC5=O)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The InChIKey is HJIIDJNPTVRSTH-UBBIZQNTSA-N. The full InChI is InChI=1S/C37H45N7O6/c1-20(41-13-14-49-36(41)47)26-11-9-23-15-29(42(33(23)38-26)19-22-7-8-22)32-21(2)43-30(40-32)16-24(17-31(43)48-6)34(45)44-25-10-12-28(44)27(18-25)39-35(46)50-37(3,4)5/h9,11,15-17,20,22,25,27-28H,7-8,10,12-14,18-19H2,1-6H3,(H,39,46)/t20-,25+,27-,28-/m1/s1.

What are the key properties of tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 683.81 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R,4S)-7-[2-[1-(cyclopropylmethyl)-6-[(1R)-1-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 164556115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).