CID 73346681

C37H34N2O2 — CID 73346681

IUPAC—
SMILESCN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H34N2O2/c1-38-23-28(22-25-12-4-2-5-13-25)34(40)36(24-38)33(27-14-6-3-7-15-27)31-20-8-9-21-39(31)37(36)30-19-11-17-26-16-10-18-29(32(26)30)35(37)41/h2-7,10-19,22,31,33H,8-9,20-21,23-24H2,1H3/b28-22+/t31-,33-,36-,37-/m0/s1
InChIKeyGJLIWDJHNGDTIE-ZETUBIQBSA-N
MW538.69 g/mol
LogP6.47
Rot. Bonds2

About CID 73346681

CID 73346681 (PubChem CID 73346681) has the molecular formula C37H34N2O2 and a molecular weight of 538.69 g/mol.

Molecular Properties

Compound NameCID 73346681
PubChem CID73346681
Molecular FormulaC37H34N2O2
Molecular Weight538.69 g/mol
Exact Mass538.26
IUPAC Name—
SMILESCN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H34N2O2/c1-38-23-28(22-25-12-4-2-5-13-25)34(40)36(24-38)33(27-14-6-3-7-15-27)31-20-8-9-21-39(31)37(36)30-19-11-17-26-16-10-18-29(32(26)30)35(37)41/h2-7,10-19,22,31,33H,8-9,20-21,23-24H2,1H3/b28-22+/t31-,33-,36-,37-/m0/s1
InChIKeyGJLIWDJHNGDTIE-ZETUBIQBSA-N
XLogP6.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 73346681?
The IUPAC name of CID 73346681 (CID 73346681) is not available.
What is the SMILES notation for CID 73346681?
The canonical SMILES for CID 73346681 is CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 73346681?
The InChIKey is GJLIWDJHNGDTIE-ZETUBIQBSA-N. The full InChI is InChI=1S/C37H34N2O2/c1-38-23-28(22-25-12-4-2-5-13-25)34(40)36(24-38)33(27-14-6-3-7-15-27)31-20-8-9-21-39(31)37(36)30-19-11-17-26-16-10-18-29(32(26)30)35(37)41/h2-7,10-19,22,31,33H,8-9,20-21,23-24H2,1H3/b28-22+/t31-,33-,36-,37-/m0/s1.
What are the key properties of CID 73346681?
CID 73346681 has a molecular weight of 538.69 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73346681 is sourced from PubChem (CID 73346681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).