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

C30H36N2O4 — CID 58379716

IUPAC(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)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-c1cnn(C)c1)C(C)(C)C
InChIInChI=1S/C30H36N2O4/c1-29(2,3)27(35-5)24-13-19(8-11-23(24)21-16-31-32(4)17-21)18-36-22-10-9-20-7-6-12-30(25(20)14-22)15-26(30)28(33)34/h8-11,13-14,16-17,26-27H,6-7,12,15,18H2,1-5H3,(H,33,34)/t26-,27-,30-/m1/s1
InChIKeyUNQKUBJYWPZMJI-YCVRVPNXSA-N
MW488.63 g/mol
LogP6.08
Rot. Bonds7

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

(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379716) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID58379716
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)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-c1cnn(C)c1)C(C)(C)C
InChIInChI=1S/C30H36N2O4/c1-29(2,3)27(35-5)24-13-19(8-11-23(24)21-16-31-32(4)17-21)18-36-22-10-9-20-7-6-12-30(25(20)14-22)15-26(30)28(33)34/h8-11,13-14,16-17,26-27H,6-7,12,15,18H2,1-5H3,(H,33,34)/t26-,27-,30-/m1/s1
InChIKeyUNQKUBJYWPZMJI-YCVRVPNXSA-N
XLogP6.08
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)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'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58379716) is (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)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-c1cnn(C)c1)C(C)(C)C.
What is the InChIKey of (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is UNQKUBJYWPZMJI-YCVRVPNXSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-29(2,3)27(35-5)24-13-19(8-11-23(24)21-16-31-32(4)17-21)18-36-22-10-9-20-7-6-12-30(25(20)14-22)15-26(30)28(33)34/h8-11,13-14,16-17,26-27H,6-7,12,15,18H2,1-5H3,(H,33,34)/t26-,27-,30-/m1/s1.
What are the key properties of (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?
(1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 488.63 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4S)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1-methylpyrazol-4-yl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).