(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid

C31H33FN2O4 — CID 90655863

IUPAC(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3cc4c(cn3)CC[C@]43C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C31H33FN2O4/c1-30(2)9-4-5-23(30)21-11-18(6-7-20(21)22-12-27(37-3)34-16-26(22)32)17-38-28-13-24-19(15-33-28)8-10-31(24)14-25(31)29(35)36/h6-7,11-13,15-16,23,25H,4-5,8-10,14,17H2,1-3H3,(H,35,36)/t23-,25-,31-/m0/s1
InChIKeyLANLVVCVNZPMJZ-OBFLODNTSA-N
MW516.61 g/mol
LogP6.45
Rot. Bonds7

About (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid

(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 90655863) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid
PubChem CID90655863
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cc(-c2ccc(COc3cc4c(cn3)CC[C@]43C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C31H33FN2O4/c1-30(2)9-4-5-23(30)21-11-18(6-7-20(21)22-12-27(37-3)34-16-26(22)32)17-38-28-13-24-19(15-33-28)8-10-31(24)14-25(31)29(35)36/h6-7,11-13,15-16,23,25H,4-5,8-10,14,17H2,1-3H3,(H,35,36)/t23-,25-,31-/m0/s1
InChIKeyLANLVVCVNZPMJZ-OBFLODNTSA-N
XLogP6.45
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid (CID 90655863) is (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid is COc1cc(-c2ccc(COc3cc4c(cn3)CC[C@]43C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c(F)cn1.
What is the InChIKey of (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is LANLVVCVNZPMJZ-OBFLODNTSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-30(2)9-4-5-23(30)21-11-18(6-7-20(21)22-12-27(37-3)34-16-26(22)32)17-38-28-13-24-19(15-33-28)8-10-31(24)14-25(31)29(35)36/h6-7,11-13,15-16,23,25H,4-5,8-10,14,17H2,1-3H3,(H,35,36)/t23-,25-,31-/m0/s1.
What are the key properties of (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid?
(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 516.61 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 90655863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).