CID 90655344

C39H35N3O3 — CID 90655344

IUPAC—
SMILESC=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)C2(C1)C(c1ccc(C)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C39H35N3O3/c1-4-33(43)42-23-30(22-27-18-14-25(2)15-19-27)36(44)38(24-42)34(28-20-16-26(3)17-21-28)35(29-10-6-5-7-11-29)41-39(38)31-12-8-9-13-32(31)40-37(39)45/h4-22,34-35,41H,1,23-24H2,2-3H3,(H,40,45)/b30-22+
InChIKeyMSMAJQJDHZWCFA-JBASAIQMSA-N
MW593.73 g/mol
LogP6.25
Rot. Bonds4

About CID 90655344

CID 90655344 (PubChem CID 90655344) has the molecular formula C39H35N3O3 and a molecular weight of 593.73 g/mol.

Molecular Properties

Compound NameCID 90655344
PubChem CID90655344
Molecular FormulaC39H35N3O3
Molecular Weight593.73 g/mol
Exact Mass593.27
IUPAC Name—
SMILESC=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)C2(C1)C(c1ccc(C)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C39H35N3O3/c1-4-33(43)42-23-30(22-27-18-14-25(2)15-19-27)36(44)38(24-42)34(28-20-16-26(3)17-21-28)35(29-10-6-5-7-11-29)41-39(38)31-12-8-9-13-32(31)40-37(39)45/h4-22,34-35,41H,1,23-24H2,2-3H3,(H,40,45)/b30-22+
InChIKeyMSMAJQJDHZWCFA-JBASAIQMSA-N
XLogP6.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.25
H-Bond Donors ≤ 52
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 90655344?
The IUPAC name of CID 90655344 (CID 90655344) is not available.
What is the SMILES notation for CID 90655344?
The canonical SMILES for CID 90655344 is C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)C2(C1)C(c1ccc(C)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90655344?
The InChIKey is MSMAJQJDHZWCFA-JBASAIQMSA-N. The full InChI is InChI=1S/C39H35N3O3/c1-4-33(43)42-23-30(22-27-18-14-25(2)15-19-27)36(44)38(24-42)34(28-20-16-26(3)17-21-28)35(29-10-6-5-7-11-29)41-39(38)31-12-8-9-13-32(31)40-37(39)45/h4-22,34-35,41H,1,23-24H2,2-3H3,(H,40,45)/b30-22+.
What are the key properties of CID 90655344?
CID 90655344 has a molecular weight of 593.73 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90655344 is sourced from PubChem (CID 90655344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).