CID 62705981

C29H26N2O3 — CID 62705981

IUPAC—
SMILESCN(C)c1ccc(C2CN(C)C3(C(=O)c4ccccc4C3=O)C23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C29H26N2O3/c1-30(2)20-14-12-18(13-15-20)24-17-31(3)29(26(33)22-10-6-7-11-23(22)27(29)34)28(24)16-19-8-4-5-9-21(19)25(28)32/h4-15,24H,16-17H2,1-3H3
InChIKeyBYVRPSSCYCCQCX-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.03
Rot. Bonds2

About CID 62705981

CID 62705981 (PubChem CID 62705981) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol.

Molecular Properties

Compound NameCID 62705981
PubChem CID62705981
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name—
SMILESCN(C)c1ccc(C2CN(C)C3(C(=O)c4ccccc4C3=O)C23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C29H26N2O3/c1-30(2)20-14-12-18(13-15-20)24-17-31(3)29(26(33)22-10-6-7-11-23(22)27(29)34)28(24)16-19-8-4-5-9-21(19)25(28)32/h4-15,24H,16-17H2,1-3H3
InChIKeyBYVRPSSCYCCQCX-UHFFFAOYSA-N
XLogP4.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 62705981?
The IUPAC name of CID 62705981 (CID 62705981) is not available.
What is the SMILES notation for CID 62705981?
The canonical SMILES for CID 62705981 is CN(C)c1ccc(C2CN(C)C3(C(=O)c4ccccc4C3=O)C23Cc2ccccc2C3=O)cc1.
What is the InChIKey of CID 62705981?
The InChIKey is BYVRPSSCYCCQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-30(2)20-14-12-18(13-15-20)24-17-31(3)29(26(33)22-10-6-7-11-23(22)27(29)34)28(24)16-19-8-4-5-9-21(19)25(28)32/h4-15,24H,16-17H2,1-3H3.
What are the key properties of CID 62705981?
CID 62705981 has a molecular weight of 450.54 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 62705981 is sourced from PubChem (CID 62705981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).