cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C33H31N5O3 — CID 90414636

IUPACcis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1nc(Cn2c([C@@H]3[C@H](C(=O)O)C3(C)C)nc3cc(OCc4ccc5ccccc5n4)ccc32)c2ccccc21
InChIInChI=1S/C33H31N5O3/c1-4-38-27-12-8-6-10-23(27)26(36-38)18-37-28-16-15-22(41-19-21-14-13-20-9-5-7-11-24(20)34-21)17-25(28)35-31(37)29-30(32(39)40)33(29,2)3/h5-17,29-30H,4,18-19H2,1-3H3,(H,39,40)/t29-,30+/m0/s1
InChIKeyUKRGDELTJKKCDG-XZWHSSHBSA-N
MW545.64 g/mol
LogP6.41
Rot. Bonds8

About cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 90414636) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID90414636
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Namecis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1nc(Cn2c([C@@H]3[C@H](C(=O)O)C3(C)C)nc3cc(OCc4ccc5ccccc5n4)ccc32)c2ccccc21
InChIInChI=1S/C33H31N5O3/c1-4-38-27-12-8-6-10-23(27)26(36-38)18-37-28-16-15-22(41-19-21-14-13-20-9-5-7-11-24(20)34-21)17-25(28)35-31(37)29-30(32(39)40)33(29,2)3/h5-17,29-30H,4,18-19H2,1-3H3,(H,39,40)/t29-,30+/m0/s1
InChIKeyUKRGDELTJKKCDG-XZWHSSHBSA-N
XLogP6.41
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 90414636) is cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCn1nc(Cn2c([C@@H]3[C@H](C(=O)O)C3(C)C)nc3cc(OCc4ccc5ccccc5n4)ccc32)c2ccccc21.
What is the InChIKey of cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is UKRGDELTJKKCDG-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-4-38-27-12-8-6-10-23(27)26(36-38)18-37-28-16-15-22(41-19-21-14-13-20-9-5-7-11-24(20)34-21)17-25(28)35-31(37)29-30(32(39)40)33(29,2)3/h5-17,29-30H,4,18-19H2,1-3H3,(H,39,40)/t29-,30+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 545.64 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[1-[(1-ethylindazol-3-yl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90414636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).