CID 4889893

C33H27N3O3 — CID 4889893

IUPAC—
SMILESCc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C33H27N3O3/c1-19-12-15-26-24(17-19)33(31(39)35-26)32(23-9-4-5-10-25(23)34-30(32)38)28(27-11-6-16-36(27)33)29(37)22-14-13-20-7-2-3-8-21(20)18-22/h2-5,7-10,12-15,17-18,27-28H,6,11,16H2,1H3,(H,34,38)(H,35,39)
InChIKeyLMNHSJQJTVBJIC-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.16
Rot. Bonds2

About CID 4889893

CID 4889893 (PubChem CID 4889893) has the molecular formula C33H27N3O3 and a molecular weight of 513.60 g/mol.

Molecular Properties

Compound NameCID 4889893
PubChem CID4889893
Molecular FormulaC33H27N3O3
Molecular Weight513.60 g/mol
Exact Mass513.21
IUPAC Name—
SMILESCc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C33H27N3O3/c1-19-12-15-26-24(17-19)33(31(39)35-26)32(23-9-4-5-10-25(23)34-30(32)38)28(27-11-6-16-36(27)33)29(37)22-14-13-20-7-2-3-8-21(20)18-22/h2-5,7-10,12-15,17-18,27-28H,6,11,16H2,1H3,(H,34,38)(H,35,39)
InChIKeyLMNHSJQJTVBJIC-UHFFFAOYSA-N
XLogP5.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 4889893?
The IUPAC name of CID 4889893 (CID 4889893) is not available.
What is the SMILES notation for CID 4889893?
The canonical SMILES for CID 4889893 is Cc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 4889893?
The InChIKey is LMNHSJQJTVBJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O3/c1-19-12-15-26-24(17-19)33(31(39)35-26)32(23-9-4-5-10-25(23)34-30(32)38)28(27-11-6-16-36(27)33)29(37)22-14-13-20-7-2-3-8-21(20)18-22/h2-5,7-10,12-15,17-18,27-28H,6,11,16H2,1H3,(H,34,38)(H,35,39).
What are the key properties of CID 4889893?
CID 4889893 has a molecular weight of 513.60 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4889893 is sourced from PubChem (CID 4889893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).