(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C26H27N3O3 — CID 46914744

IUPAC(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESCOCc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIInChI=1S/C26H27N3O3/c1-32-15-20-13-21(9-6-19(20)14-27)29-25(16-4-2-3-5-16)23-11-7-17-12-18(26(30)31)8-10-22(17)24(23)28-29/h6,8-10,12-13,16,23,25H,2-5,7,11,15H2,1H3,(H,30,31)/t23-,25-/m0/s1
InChIKeyZSUYITZYHVOSGB-ZCYQVOJMSA-N
MW429.52 g/mol
LogP4.75
Rot. Bonds5

About (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 46914744) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID46914744
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESCOCc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIInChI=1S/C26H27N3O3/c1-32-15-20-13-21(9-6-19(20)14-27)29-25(16-4-2-3-5-16)23-11-7-17-12-18(26(30)31)8-10-22(17)24(23)28-29/h6,8-10,12-13,16,23,25H,2-5,7,11,15H2,1H3,(H,30,31)/t23-,25-/m0/s1
InChIKeyZSUYITZYHVOSGB-ZCYQVOJMSA-N
XLogP4.75
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 46914744) is (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is COCc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N.
What is the InChIKey of (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is ZSUYITZYHVOSGB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-32-15-20-13-21(9-6-19(20)14-27)29-25(16-4-2-3-5-16)23-11-7-17-12-18(26(30)31)8-10-22(17)24(23)28-29/h6,8-10,12-13,16,23,25H,2-5,7,11,15H2,1H3,(H,30,31)/t23-,25-/m0/s1.
What are the key properties of (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 46914744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).