tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate

C33H36ClN3O4 — CID 118215981

About tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate

tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 118215981) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 118215981
• Molecular Formula: C33H36ClN3O4
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.24
• IUPAC Name: tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CC1CN(C(=O)c2ccc3c(C4=CC[C@@H](C(=O)OC(C)(C)C)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3c2)C1
• InChI: InChI=1S/C33H36ClN3O4/c1-19-17-36(18-19)30(38)23-14-15-25-27(16-23)37(31(39)28-24(20-8-9-20)6-5-7-26(28)34)35-29(25)21-10-12-22(13-11-21)32(40)41-33(2,3)4/h5-7,10,14-16,19-20,22H,8-9,11-13,17-18H2,1-4H3/t22-/m1/s1
• InChIKey: KMQYWVZRYFEHRF-JOCHJYFZSA-N
• XLogP: 6.87
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 118215981) is tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate is CC1CN(C(=O)c2ccc3c(C4=CC[C@@H](C(=O)OC(C)(C)C)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3c2)C1.

What is the InChIKey of tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is KMQYWVZRYFEHRF-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-19-17-36(18-19)30(38)23-14-15-25-27(16-23)37(31(39)28-24(20-8-9-20)6-5-7-26(28)34)35-29(25)21-10-12-22(13-11-21)32(40)41-33(2,3)4/h5-7,10,14-16,19-20,22H,8-9,11-13,17-18H2,1-4H3/t22-/m1/s1.

What are the key properties of tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate?

tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 574.12 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 118215981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).