benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

C35H36N6O5 — CID 164555893

About benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (PubChem CID 164555893) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 164555893
• Molecular Formula: C35H36N6O5
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.27
• IUPAC Name: benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
• SMILES: COc1cc(C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)cc2nc(-c3cc4ccc(C=O)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C35H36N6O5/c1-22-32(29-15-25-12-13-28(20-42)36-33(25)40(29)18-23-10-11-23)38-30-16-26(17-31(45-2)41(22)30)34(43)39-14-6-9-27(19-39)37-35(44)46-21-24-7-4-3-5-8-24/h3-5,7-8,12-13,15-17,20,23,27H,6,9-11,14,18-19,21H2,1-2H3,(H,37,44)/t27-/m1/s1
• InChIKey: FXDLAWNZJYCDOO-HHHXNRCGSA-N
• XLogP: 5.42
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (CID 164555893) is benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)cc2nc(-c3cc4ccc(C=O)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is FXDLAWNZJYCDOO-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H36N6O5/c1-22-32(29-15-25-12-13-28(20-42)36-33(25)40(29)18-23-10-11-23)38-30-16-26(17-31(45-2)41(22)30)34(43)39-14-6-9-27(19-39)37-35(44)46-21-24-7-4-3-5-8-24/h3-5,7-8,12-13,15-17,20,23,27H,6,9-11,14,18-19,21H2,1-2H3,(H,37,44)/t27-/m1/s1.

What are the key properties of benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?

benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 620.71 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)-6-formylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164555893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).