CID 71559453

C35H32N2O2 — CID 71559453

IUPAC—
SMILESCN1C[C@H](c2ccc(N3CCCCC3)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C35H32N2O2/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/h3-4,7-18,30H,2,5-6,19-22H2,1H3/t30-,34+,35+/m1/s1
InChIKeyJHYNRHPRTDENDW-DCCHFUKUSA-N
MW512.65 g/mol
LogP6.38
Rot. Bonds2

About CID 71559453

CID 71559453 (PubChem CID 71559453) has the molecular formula C35H32N2O2 and a molecular weight of 512.65 g/mol.

Molecular Properties

Compound NameCID 71559453
PubChem CID71559453
Molecular FormulaC35H32N2O2
Molecular Weight512.65 g/mol
Exact Mass512.25
IUPAC Name—
SMILESCN1C[C@H](c2ccc(N3CCCCC3)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C35H32N2O2/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/h3-4,7-18,30H,2,5-6,19-22H2,1H3/t30-,34+,35+/m1/s1
InChIKeyJHYNRHPRTDENDW-DCCHFUKUSA-N
XLogP6.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.38
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 71559453?
The IUPAC name of CID 71559453 (CID 71559453) is not available.
What is the SMILES notation for CID 71559453?
The canonical SMILES for CID 71559453 is CN1C[C@H](c2ccc(N3CCCCC3)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 71559453?
The InChIKey is JHYNRHPRTDENDW-DCCHFUKUSA-N. The full InChI is InChI=1S/C35H32N2O2/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/h3-4,7-18,30H,2,5-6,19-22H2,1H3/t30-,34+,35+/m1/s1.
What are the key properties of CID 71559453?
CID 71559453 has a molecular weight of 512.65 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71559453 is sourced from PubChem (CID 71559453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).