(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate

C32H39N3O2 — CID 66647678

IUPAC(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC12CCC(C1)C(C)(C)[C@H]2NC(=O)Oc1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1
InChIInChI=1S/C32H39N3O2/c1-31(2)24-18-19-32(3,20-24)29(31)33-30(36)37-28-26-17-11-10-16-25(23-14-8-5-9-15-23)27(26)35(34-28)21-22-12-6-4-7-13-22/h4-9,12-15,24-25,29H,10-11,16-21H2,1-3H3,(H,33,36)/t24?,25?,29-,32?/m1/s1
InChIKeyAUQVURMFORYIOV-QCWHMEMVSA-N
MW497.68 g/mol
LogP7.09
Rot. Bonds5

About (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate

(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 66647678) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Name(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID66647678
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC12CCC(C1)C(C)(C)[C@H]2NC(=O)Oc1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1
InChIInChI=1S/C32H39N3O2/c1-31(2)24-18-19-32(3,20-24)29(31)33-30(36)37-28-26-17-11-10-16-25(23-14-8-5-9-15-23)27(26)35(34-28)21-22-12-6-4-7-13-22/h4-9,12-15,24-25,29H,10-11,16-21H2,1-3H3,(H,33,36)/t24?,25?,29-,32?/m1/s1
InChIKeyAUQVURMFORYIOV-QCWHMEMVSA-N
XLogP7.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 66647678) is (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is CC12CCC(C1)C(C)(C)[C@H]2NC(=O)Oc1nn(Cc2ccccc2)c2c1CCCCC2c1ccccc1.
What is the InChIKey of (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is AUQVURMFORYIOV-QCWHMEMVSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-31(2)24-18-19-32(3,20-24)29(31)33-30(36)37-28-26-17-11-10-16-25(23-14-8-5-9-15-23)27(26)35(34-28)21-22-12-6-4-7-13-22/h4-9,12-15,24-25,29H,10-11,16-21H2,1-3H3,(H,33,36)/t24?,25?,29-,32?/m1/s1.
What are the key properties of (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate?
(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 497.68 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 66647678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).