(1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C30H30ClN3O5 — CID 118208424

IUPAC(1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1CN(C(=O)c2ccc3c(C4=CC[C@@](C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3c2)C1
InChIInChI=1S/C30H30ClN3O5/c1-30(29(37)38)12-10-18(11-13-30)26-22-9-8-19(27(35)33-15-20(16-33)39-2)14-24(22)34(32-26)28(36)25-21(17-6-7-17)4-3-5-23(25)31/h3-5,8-10,14,17,20H,6-7,11-13,15-16H2,1-2H3,(H,37,38)/t30-/m1/s1
InChIKeyAQIMDWJRLMBKSY-SSEXGKCCSA-N
MW548.04 g/mol
LogP5.38
Rot. Bonds6

About (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

(1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 118208424) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID118208424
Molecular FormulaC30H30ClN3O5
Molecular Weight548.04 g/mol
Exact Mass547.19
IUPAC Name(1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1CN(C(=O)c2ccc3c(C4=CC[C@@](C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3c2)C1
InChIInChI=1S/C30H30ClN3O5/c1-30(29(37)38)12-10-18(11-13-30)26-22-9-8-19(27(35)33-15-20(16-33)39-2)14-24(22)34(32-26)28(36)25-21(17-6-7-17)4-3-5-23(25)31/h3-5,8-10,14,17,20H,6-7,11-13,15-16H2,1-2H3,(H,37,38)/t30-/m1/s1
InChIKeyAQIMDWJRLMBKSY-SSEXGKCCSA-N
XLogP5.38
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 118208424) is (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is COC1CN(C(=O)c2ccc3c(C4=CC[C@@](C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3c2)C1.
What is the InChIKey of (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is AQIMDWJRLMBKSY-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-30(29(37)38)12-10-18(11-13-30)26-22-9-8-19(27(35)33-15-20(16-33)39-2)14-24(22)34(32-26)28(36)25-21(17-6-7-17)4-3-5-23(25)31/h3-5,8-10,14,17,20H,6-7,11-13,15-16H2,1-2H3,(H,37,38)/t30-/m1/s1.
What are the key properties of (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
(1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 548.04 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118208424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).