(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid

C29H33ClN2O5 — CID 135362036

IUPAC(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CC[C@H](C(=O)O)C3)CC1
InChIInChI=1S/C29H33ClN2O5/c1-29(2,3)37-28(36)18-11-9-17(10-12-18)25-21-14-13-19(27(34)35)15-23(21)32(31-25)26(33)24-20(16-7-8-16)5-4-6-22(24)30/h4-6,9,16,18-19H,7-8,10-15H2,1-3H3,(H,34,35)/t18?,19-/m0/s1
InChIKeyZMTBTLMDRVCPGA-GGYWPGCISA-N
MW525.05 g/mol
LogP5.82
Rot. Bonds5

About (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid

(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid (PubChem CID 135362036) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
PubChem CID135362036
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Name(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CC[C@H](C(=O)O)C3)CC1
InChIInChI=1S/C29H33ClN2O5/c1-29(2,3)37-28(36)18-11-9-17(10-12-18)25-21-14-13-19(27(34)35)15-23(21)32(31-25)26(33)24-20(16-7-8-16)5-4-6-22(24)30/h4-6,9,16,18-19H,7-8,10-15H2,1-3H3,(H,34,35)/t18?,19-/m0/s1
InChIKeyZMTBTLMDRVCPGA-GGYWPGCISA-N
XLogP5.82
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid with MolForge

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Related Compounds

US10287272, Example 5W
CID 129094863
US10287272, Example 5CC
CID 129094879
US10287272, Example 6A
CID 129094880
US10287272, Example 5DD
CID 129094883
US10287272, Example 5II
CID 129095542
US10287272, Example 5X
CID 129095845
US10287272, Example 5Z
CID 129095846
US10287272, Example 5EE
CID 129096175
US10287272, Example 5AA
CID 129096180
US10287272, Example 5BB
CID 129096182
US10287272, Example 6N
CID 129096185
US10287272, Example 7D
CID 129096194

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The IUPAC name of (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid (CID 135362036) is (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid.
What is the SMILES notation for (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The canonical SMILES for (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid is CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CC[C@H](C(=O)O)C3)CC1.
What is the InChIKey of (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The InChIKey is ZMTBTLMDRVCPGA-GGYWPGCISA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-29(2,3)37-28(36)18-11-9-17(10-12-18)25-21-14-13-19(27(34)35)15-23(21)32(31-25)26(33)24-20(16-7-8-16)5-4-6-22(24)30/h4-6,9,16,18-19H,7-8,10-15H2,1-3H3,(H,34,35)/t18?,19-/m0/s1.
What are the key properties of (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid has a molecular weight of 525.05 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid is sourced from PubChem (CID 135362036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).