CID 73349749

C39H38N2O2 — CID 73349749

IUPAC—
SMILESCc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C39H38N2O2/c1-25-13-17-27(18-14-25)22-30-23-40(3)24-38(36(30)42)35(29-19-15-26(2)16-20-29)33-12-4-5-21-41(33)39(38)32-11-7-9-28-8-6-10-31(34(28)32)37(39)43/h6-11,13-20,22,33,35H,4-5,12,21,23-24H2,1-3H3/b30-22+/t33-,35-,38-,39-/m0/s1
InChIKeyFJURISNDHMTSAF-KTXSZLMTSA-N
MW566.75 g/mol
LogP7.08
Rot. Bonds2

About CID 73349749

CID 73349749 (PubChem CID 73349749) has the molecular formula C39H38N2O2 and a molecular weight of 566.75 g/mol.

Molecular Properties

Compound NameCID 73349749
PubChem CID73349749
Molecular FormulaC39H38N2O2
Molecular Weight566.75 g/mol
Exact Mass566.29
IUPAC Name—
SMILESCc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C39H38N2O2/c1-25-13-17-27(18-14-25)22-30-23-40(3)24-38(36(30)42)35(29-19-15-26(2)16-20-29)33-12-4-5-21-41(33)39(38)32-11-7-9-28-8-6-10-31(34(28)32)37(39)43/h6-11,13-20,22,33,35H,4-5,12,21,23-24H2,1-3H3/b30-22+/t33-,35-,38-,39-/m0/s1
InChIKeyFJURISNDHMTSAF-KTXSZLMTSA-N
XLogP7.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 57.08
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 73349749?
The IUPAC name of CID 73349749 (CID 73349749) is not available.
What is the SMILES notation for CID 73349749?
The canonical SMILES for CID 73349749 is Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of CID 73349749?
The InChIKey is FJURISNDHMTSAF-KTXSZLMTSA-N. The full InChI is InChI=1S/C39H38N2O2/c1-25-13-17-27(18-14-25)22-30-23-40(3)24-38(36(30)42)35(29-19-15-26(2)16-20-29)33-12-4-5-21-41(33)39(38)32-11-7-9-28-8-6-10-31(34(28)32)37(39)43/h6-11,13-20,22,33,35H,4-5,12,21,23-24H2,1-3H3/b30-22+/t33-,35-,38-,39-/m0/s1.
What are the key properties of CID 73349749?
CID 73349749 has a molecular weight of 566.75 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73349749 is sourced from PubChem (CID 73349749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).