tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate

C31H36ClN5O5 — CID 140914688

About tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate

tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate (PubChem CID 140914688) has the molecular formula C31H36ClN5O5 and a molecular weight of 594.11 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate
• PubChem CID: 140914688
• Molecular Formula: C31H36ClN5O5
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.24
• IUPAC Name: tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate
• SMILES: COc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)NCCNCCNC(=O)OC(C)(C)C)cc4)cc3n2)cc1Cl
• InChI: InChI=1S/C31H36ClN5O5/c1-31(2,3)42-30(40)35-13-11-33-10-12-34-29(39)21-7-5-20(6-8-21)22-9-14-37-18-26(36-28(37)16-22)24-17-25(32)27(41-4)15-23(24)19-38/h5-9,14-18,33,38H,10-13,19H2,1-4H3,(H,34,39)(H,35,40)
• InChIKey: QVXMAPMSUAHQPZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 126.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate (CID 140914688) is tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate is COc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)NCCNCCNC(=O)OC(C)(C)C)cc4)cc3n2)cc1Cl.

What is the InChIKey of tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate?

The InChIKey is QVXMAPMSUAHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O5/c1-31(2,3)42-30(40)35-13-11-33-10-12-34-29(39)21-7-5-20(6-8-21)22-9-14-37-18-26(36-28(37)16-22)24-17-25(32)27(41-4)15-23(24)19-38/h5-9,14-18,33,38H,10-13,19H2,1-4H3,(H,34,39)(H,35,40).

What are the key properties of tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate?

tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate has a molecular weight of 594.11 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoyl]amino]ethylamino]ethyl]carbamate is sourced from PubChem (CID 140914688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).