4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C31H36ClN3O5 — CID 129096155

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC[C@H]1CCCN1C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C31H36ClN3O5/c1-40-17-22-4-3-15-34(22)29(36)21-13-14-24-26(16-21)35(33-28(24)19-9-11-20(12-10-19)31(38)39)30(37)27-23(18-7-8-18)5-2-6-25(27)32/h2,5-6,9,18,20-22H,3-4,7-8,10-17H2,1H3,(H,38,39)/t20?,21?,22-/m1/s1
InChIKeyRIVNLCKIUDDANY-LZBANZJXSA-N
MW566.10 g/mol
LogP5.11
Rot. Bonds7

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129096155) has the molecular formula C31H36ClN3O5 and a molecular weight of 566.10 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129096155
Molecular FormulaC31H36ClN3O5
Molecular Weight566.10 g/mol
Exact Mass565.23
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC[C@H]1CCCN1C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C31H36ClN3O5/c1-40-17-22-4-3-15-34(22)29(36)21-13-14-24-26(16-21)35(33-28(24)19-9-11-20(12-10-19)31(38)39)30(37)27-23(18-7-8-18)5-2-6-25(27)32/h2,5-6,9,18,20-22H,3-4,7-8,10-17H2,1H3,(H,38,39)/t20?,21?,22-/m1/s1
InChIKeyRIVNLCKIUDDANY-LZBANZJXSA-N
XLogP5.11
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129096155) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is COC[C@H]1CCCN1C(=O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RIVNLCKIUDDANY-LZBANZJXSA-N. The full InChI is InChI=1S/C31H36ClN3O5/c1-40-17-22-4-3-15-34(22)29(36)21-13-14-24-26(16-21)35(33-28(24)19-9-11-20(12-10-19)31(38)39)30(37)27-23(18-7-8-18)5-2-6-25(27)32/h2,5-6,9,18,20-22H,3-4,7-8,10-17H2,1H3,(H,38,39)/t20?,21?,22-/m1/s1.
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 566.10 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).