CID 71597138

C35H34N2O2 — CID 71597138

IUPAC—
SMILESCN1C[C@H](c2ccc(N3CCCCC3)cc2)[C@]2(CC3C=CC=CC3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C35H34N2O2/c1-36-22-30(23-15-17-26(18-16-23)37-19-5-2-6-20-37)34(21-25-9-3-4-12-27(25)32(34)38)35(36)29-14-8-11-24-10-7-13-28(31(24)29)33(35)39/h3-4,7-18,25,27,30H,2,5-6,19-22H2,1H3/t25?,27?,30-,34+,35+/m1/s1
InChIKeyFOKPMTSUYFPOFY-GHJAGOMYSA-N
MW514.67 g/mol
LogP6.27
Rot. Bonds2

About CID 71597138

CID 71597138 (PubChem CID 71597138) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol.

Molecular Properties

Compound NameCID 71597138
PubChem CID71597138
Molecular FormulaC35H34N2O2
Molecular Weight514.67 g/mol
Exact Mass514.26
IUPAC Name—
SMILESCN1C[C@H](c2ccc(N3CCCCC3)cc2)[C@]2(CC3C=CC=CC3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C35H34N2O2/c1-36-22-30(23-15-17-26(18-16-23)37-19-5-2-6-20-37)34(21-25-9-3-4-12-27(25)32(34)38)35(36)29-14-8-11-24-10-7-13-28(31(24)29)33(35)39/h3-4,7-18,25,27,30H,2,5-6,19-22H2,1H3/t25?,27?,30-,34+,35+/m1/s1
InChIKeyFOKPMTSUYFPOFY-GHJAGOMYSA-N
XLogP6.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71597138?
The IUPAC name of CID 71597138 (CID 71597138) is not available.
What is the SMILES notation for CID 71597138?
The canonical SMILES for CID 71597138 is CN1C[C@H](c2ccc(N3CCCCC3)cc2)[C@]2(CC3C=CC=CC3C2=O)[C@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 71597138?
The InChIKey is FOKPMTSUYFPOFY-GHJAGOMYSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-36-22-30(23-15-17-26(18-16-23)37-19-5-2-6-20-37)34(21-25-9-3-4-12-27(25)32(34)38)35(36)29-14-8-11-24-10-7-13-28(31(24)29)33(35)39/h3-4,7-18,25,27,30H,2,5-6,19-22H2,1H3/t25?,27?,30-,34+,35+/m1/s1.
What are the key properties of CID 71597138?
CID 71597138 has a molecular weight of 514.67 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71597138 is sourced from PubChem (CID 71597138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).