tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate

C32H38ClN5O4 — CID 139294812

About tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 139294812) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139294812
• Molecular Formula: C32H38ClN5O4
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.26
• IUPAC Name: tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
• SMILES: COc1cnc2cc(-c3c(C)ccc4c3ncn4C3CCCCO3)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H38ClN5O4/c1-20-9-10-25-29(35-19-38(25)27-8-6-7-15-41-27)28(20)21-17-24-22(16-23(21)33)30(26(40-5)18-34-24)36-11-13-37(14-12-36)31(39)42-32(2,3)4/h9-10,16-19,27H,6-8,11-15H2,1-5H3
• InChIKey: ARERKJYDPWIBSM-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate (CID 139294812) is tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate is COc1cnc2cc(-c3c(C)ccc4c3ncn4C3CCCCO3)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

The InChIKey is ARERKJYDPWIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-20-9-10-25-29(35-19-38(25)27-8-6-7-15-41-27)28(20)21-17-24-22(16-23(21)33)30(26(40-5)18-34-24)36-11-13-37(14-12-36)31(39)42-32(2,3)4/h9-10,16-19,27H,6-8,11-15H2,1-5H3.

What are the key properties of tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 592.14 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139294812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).