CID 102456906

C43H44N4O — CID 102456906

IUPAC—
SMILESCC(C)c1ccc(/C=C2\CN(C)C[C@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)CN(C)[C@@]32c3ccccc3-c3nc4ccccc4nc32)cc1
InChIInChI=1S/C43H44N4O/c1-27(2)30-17-15-29(16-18-30)23-33-24-46(5)26-42(41(33)48)36(32-21-19-31(20-22-32)28(3)4)25-47(6)43(42)35-12-8-7-11-34(35)39-40(43)45-38-14-10-9-13-37(38)44-39/h7-23,27-28,36H,24-26H2,1-6H3/b33-23+/t36-,42+,43+/m0/s1
InChIKeyCQPVBZCQCMBYEG-IDICLTRISA-N
MW632.85 g/mol
LogP8.41
Rot. Bonds4

About CID 102456906

CID 102456906 (PubChem CID 102456906) has the molecular formula C43H44N4O and a molecular weight of 632.85 g/mol.

Molecular Properties

Compound NameCID 102456906
PubChem CID102456906
Molecular FormulaC43H44N4O
Molecular Weight632.85 g/mol
Exact Mass632.35
IUPAC Name—
SMILESCC(C)c1ccc(/C=C2\CN(C)C[C@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)CN(C)[C@@]32c3ccccc3-c3nc4ccccc4nc32)cc1
InChIInChI=1S/C43H44N4O/c1-27(2)30-17-15-29(16-18-30)23-33-24-46(5)26-42(41(33)48)36(32-21-19-31(20-22-32)28(3)4)25-47(6)43(42)35-12-8-7-11-34(35)39-40(43)45-38-14-10-9-13-37(38)44-39/h7-23,27-28,36H,24-26H2,1-6H3/b33-23+/t36-,42+,43+/m0/s1
InChIKeyCQPVBZCQCMBYEG-IDICLTRISA-N
XLogP8.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 102456906?
The IUPAC name of CID 102456906 (CID 102456906) is not available.
What is the SMILES notation for CID 102456906?
The canonical SMILES for CID 102456906 is CC(C)c1ccc(/C=C2\CN(C)C[C@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)CN(C)[C@@]32c3ccccc3-c3nc4ccccc4nc32)cc1.
What is the InChIKey of CID 102456906?
The InChIKey is CQPVBZCQCMBYEG-IDICLTRISA-N. The full InChI is InChI=1S/C43H44N4O/c1-27(2)30-17-15-29(16-18-30)23-33-24-46(5)26-42(41(33)48)36(32-21-19-31(20-22-32)28(3)4)25-47(6)43(42)35-12-8-7-11-34(35)39-40(43)45-38-14-10-9-13-37(38)44-39/h7-23,27-28,36H,24-26H2,1-6H3/b33-23+/t36-,42+,43+/m0/s1.
What are the key properties of CID 102456906?
CID 102456906 has a molecular weight of 632.85 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102456906 is sourced from PubChem (CID 102456906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).