CID 44565653

C33H35N3O2 — CID 44565653

IUPAC—
SMILESCc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@@]32C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C33H35N3O2/c1-22-10-14-24(15-11-22)18-26-19-34(3)21-32(30(26)37)28(25-16-12-23(2)13-17-25)20-35(4)33(32)27-8-6-7-9-29(27)36(5)31(33)38/h6-18,28H,19-21H2,1-5H3/b26-18+/t28-,32+,33+/m1/s1
InChIKeySBWBLJKEYAWNNN-ZRZUWXADSA-N
MW505.66 g/mol
LogP4.79
Rot. Bonds2

About CID 44565653

CID 44565653 (PubChem CID 44565653) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol.

Molecular Properties

Compound NameCID 44565653
PubChem CID44565653
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC Name—
SMILESCc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@@]32C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C33H35N3O2/c1-22-10-14-24(15-11-22)18-26-19-34(3)21-32(30(26)37)28(25-16-12-23(2)13-17-25)20-35(4)33(32)27-8-6-7-9-29(27)36(5)31(33)38/h6-18,28H,19-21H2,1-5H3/b26-18+/t28-,32+,33+/m1/s1
InChIKeySBWBLJKEYAWNNN-ZRZUWXADSA-N
XLogP4.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.79
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 44565653?
The IUPAC name of CID 44565653 (CID 44565653) is not available.
What is the SMILES notation for CID 44565653?
The canonical SMILES for CID 44565653 is Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@@]32C(=O)N(C)c3ccccc32)cc1.
What is the InChIKey of CID 44565653?
The InChIKey is SBWBLJKEYAWNNN-ZRZUWXADSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-22-10-14-24(15-11-22)18-26-19-34(3)21-32(30(26)37)28(25-16-12-23(2)13-17-25)20-35(4)33(32)27-8-6-7-9-29(27)36(5)31(33)38/h6-18,28H,19-21H2,1-5H3/b26-18+/t28-,32+,33+/m1/s1.
What are the key properties of CID 44565653?
CID 44565653 has a molecular weight of 505.66 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44565653 is sourced from PubChem (CID 44565653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).