tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate

C36H45N5O4 — CID 77191089

About tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate

tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate (PubChem CID 77191089) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate
• PubChem CID: 77191089
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(-c4ccccc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21
• InChI: InChI=1S/C36H45N5O4/c1-36(2,3)45-35(43)38-30(22-26-13-15-28(16-14-26)27-10-6-5-7-11-27)23-33(42)40-19-8-12-29(25-40)34-39-31-17-18-37-24-32(31)41(34)20-9-21-44-4/h5-7,10-11,13-18,24,29-30H,8-9,12,19-23,25H2,1-4H3,(H,38,43)
• InChIKey: RVUJVNNIVCYGFH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate (CID 77191089) is tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(-c4ccccc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccncc21.

What is the InChIKey of tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?

The InChIKey is RVUJVNNIVCYGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4/c1-36(2,3)45-35(43)38-30(22-26-13-15-28(16-14-26)27-10-6-5-7-11-27)23-33(42)40-19-8-12-29(25-40)34-39-31-17-18-37-24-32(31)41(34)20-9-21-44-4/h5-7,10-11,13-18,24,29-30H,8-9,12,19-23,25H2,1-4H3,(H,38,43).

What are the key properties of tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate?

tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate has a molecular weight of 611.79 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 77191089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).