1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H32N6O2 — CID 130355241

IUPAC1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CC2(CC(O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H32N6O2/c1-19-26(21-17-30-34(2)18-21)33-35(22-11-7-4-8-12-22)27(19)32-28(37)31-25-16-29(13-23(36)14-29)15-24(25)20-9-5-3-6-10-20/h3-12,17-18,23-25,36H,13-16H2,1-2H3,(H2,31,32,37)/t23?,24-,25+,29?/m0/s1
InChIKeyGHRFRCRKMDPBDM-UTNLWQBASA-N
MW496.62 g/mol
LogP4.79
Rot. Bonds5

About 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355241) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355241
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CC2(CC(O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H32N6O2/c1-19-26(21-17-30-34(2)18-21)33-35(22-11-7-4-8-12-22)27(19)32-28(37)31-25-16-29(13-23(36)14-29)15-24(25)20-9-5-3-6-10-20/h3-12,17-18,23-25,36H,13-16H2,1-2H3,(H2,31,32,37)/t23?,24-,25+,29?/m0/s1
InChIKeyGHRFRCRKMDPBDM-UTNLWQBASA-N
XLogP4.79
TPSA97.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355241) is 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CC2(CC(O)C2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is GHRFRCRKMDPBDM-UTNLWQBASA-N. The full InChI is InChI=1S/C29H32N6O2/c1-19-26(21-17-30-34(2)18-21)33-35(22-11-7-4-8-12-22)27(19)32-28(37)31-25-16-29(13-23(36)14-29)15-24(25)20-9-5-3-6-10-20/h3-12,17-18,23-25,36H,13-16H2,1-2H3,(H2,31,32,37)/t23?,24-,25+,29?/m0/s1.
What are the key properties of 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 496.62 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).