(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C25H24N4O3 — CID 126466329

IUPAC(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C25H24N4O3/c1-32-22-11-10-16(15-6-3-2-4-7-15)12-20(22)29-17-13-21(24(29)30)28(14-17)25(31)23-18-8-5-9-19(18)26-27-23/h2-4,6-7,10-12,17,21H,5,8-9,13-14H2,1H3,(H,26,27)/t17-,21-/m0/s1
InChIKeyCTOZXJNEWBWPPU-UWJYYQICSA-N
MW428.49 g/mol
LogP3.20
Rot. Bonds4

About (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 126466329) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID126466329
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C25H24N4O3/c1-32-22-11-10-16(15-6-3-2-4-7-15)12-20(22)29-17-13-21(24(29)30)28(14-17)25(31)23-18-8-5-9-19(18)26-27-23/h2-4,6-7,10-12,17,21H,5,8-9,13-14H2,1H3,(H,26,27)/t17-,21-/m0/s1
InChIKeyCTOZXJNEWBWPPU-UWJYYQICSA-N
XLogP3.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 126466329) is (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2c1CCC2.
What is the InChIKey of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is CTOZXJNEWBWPPU-UWJYYQICSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-22-11-10-16(15-6-3-2-4-7-15)12-20(22)29-17-13-21(24(29)30)28(14-17)25(31)23-18-8-5-9-19(18)26-27-23/h2-4,6-7,10-12,17,21H,5,8-9,13-14H2,1H3,(H,26,27)/t17-,21-/m0/s1.
What are the key properties of (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 428.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 126466329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).