(1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

C32H37NO4 — CID 58380088

IUPAC(1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCO[C@H](c1cc(COc2ccc3c(c2)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1ccnc(C)c1)C(C)(C)C
InChIInChI=1S/C32H37NO4/c1-20-15-23(12-14-33-20)25-11-8-21(16-26(25)29(36-5)31(2,3)4)19-37-24-10-9-22-7-6-13-32(27(22)17-24)18-28(32)30(34)35/h8-12,14-17,28-29H,6-7,13,18-19H2,1-5H3,(H,34,35)/t28-,29+,32-/m0/s1
InChIKeyJEAPFHZFLICCRK-LBRLCBGXSA-N
MW499.65 g/mol
LogP7.05
Rot. Bonds7

About (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

(1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58380088) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58380088
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name(1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCO[C@H](c1cc(COc2ccc3c(c2)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1ccnc(C)c1)C(C)(C)C
InChIInChI=1S/C32H37NO4/c1-20-15-23(12-14-33-20)25-11-8-21(16-26(25)29(36-5)31(2,3)4)19-37-24-10-9-22-7-6-13-32(27(22)17-24)18-28(32)30(34)35/h8-12,14-17,28-29H,6-7,13,18-19H2,1-5H3,(H,34,35)/t28-,29+,32-/m0/s1
InChIKeyJEAPFHZFLICCRK-LBRLCBGXSA-N
XLogP7.05
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58380088) is (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is CO[C@H](c1cc(COc2ccc3c(c2)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1ccnc(C)c1)C(C)(C)C.
What is the InChIKey of (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is JEAPFHZFLICCRK-LBRLCBGXSA-N. The full InChI is InChI=1S/C32H37NO4/c1-20-15-23(12-14-33-20)25-11-8-21(16-26(25)29(36-5)31(2,3)4)19-37-24-10-9-22-7-6-13-32(27(22)17-24)18-28(32)30(34)35/h8-12,14-17,28-29H,6-7,13,18-19H2,1-5H3,(H,34,35)/t28-,29+,32-/m0/s1.
What are the key properties of (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
(1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 499.65 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58380088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).