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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine

C59H68Cl2N8O9 — CID 162166725

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine (PubChem CID 162166725) has the molecular formula C59H68Cl2N8O9 and a molecular weight of 1104.15 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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine.

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine
• PubChem CID: 162166725
• Molecular Formula: C59H68Cl2N8O9
• Molecular Weight: 1104.15 g/mol
• Exact Mass: 1102.45
• 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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine
• SMILES: CCCCCCN.COc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)NCCNCCNC(=O)OC(C)(C)C)cc4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)O)cc4)cc3n2)cc1Cl
• InChI: InChI=1S/C31H36ClN5O5.C22H17ClN2O4.C6H15N/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;1-29-20-8-16(12-26)17(10-18(20)23)19-11-25-7-6-15(9-21(25)24-19)13-2-4-14(5-3-13)22(27)28;1-2-3-4-5-6-7/h5-9,14-18,33,38H,10-13,19H2,1-4H3,(H,34,39)(H,35,40);2-11,26H,12H2,1H3,(H,27,28);2-7H2,1H3
• InChIKey: ZNFPZXSMVCEYRU-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 236.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.15
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine?

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine (CID 162166725) 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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine.

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine?

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine is CCCCCCN.COc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)NCCNCCNC(=O)OC(C)(C)C)cc4)cc3n2)cc1Cl.COc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)O)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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine?

The InChIKey is ZNFPZXSMVCEYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O5.C22H17ClN2O4.C6H15N/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;1-29-20-8-16(12-26)17(10-18(20)23)19-11-25-7-6-15(9-21(25)24-19)13-2-4-14(5-3-13)22(27)28;1-2-3-4-5-6-7/h5-9,14-18,33,38H,10-13,19H2,1-4H3,(H,34,39)(H,35,40);2-11,26H,12H2,1H3,(H,27,28);2-7H2,1H3.

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine?

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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine has a molecular weight of 1104.15 g/mol, XLogP of 10.71, 20 rotatable bonds, 7 hydrogen bond donors, and 14 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;4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzoic acid;hexan-1-amine is sourced from PubChem (CID 162166725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).