CID 4838163

C31H29N3O4 — CID 4838163

IUPAC—
SMILESCCc1cccc2c1NC(=O)C21N2CCCC2C(C(=O)c2cccc(OC)c2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C31H29N3O4/c1-3-18-9-7-13-22-26(18)33-29(37)31(22)30(21-12-4-5-14-23(21)32-28(30)36)25(24-15-8-16-34(24)31)27(35)19-10-6-11-20(17-19)38-2/h4-7,9-14,17,24-25H,3,8,15-16H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyOTMKRMZIMHXSDG-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.27
Rot. Bonds4

About CID 4838163

CID 4838163 (PubChem CID 4838163) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol.

Molecular Properties

Compound NameCID 4838163
PubChem CID4838163
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name—
SMILESCCc1cccc2c1NC(=O)C21N2CCCC2C(C(=O)c2cccc(OC)c2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C31H29N3O4/c1-3-18-9-7-13-22-26(18)33-29(37)31(22)30(21-12-4-5-14-23(21)32-28(30)36)25(24-15-8-16-34(24)31)27(35)19-10-6-11-20(17-19)38-2/h4-7,9-14,17,24-25H,3,8,15-16H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyOTMKRMZIMHXSDG-UHFFFAOYSA-N
XLogP4.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 4838163?
The IUPAC name of CID 4838163 (CID 4838163) is not available.
What is the SMILES notation for CID 4838163?
The canonical SMILES for CID 4838163 is CCc1cccc2c1NC(=O)C21N2CCCC2C(C(=O)c2cccc(OC)c2)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 4838163?
The InChIKey is OTMKRMZIMHXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-3-18-9-7-13-22-26(18)33-29(37)31(22)30(21-12-4-5-14-23(21)32-28(30)36)25(24-15-8-16-34(24)31)27(35)19-10-6-11-20(17-19)38-2/h4-7,9-14,17,24-25H,3,8,15-16H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of CID 4838163?
CID 4838163 has a molecular weight of 507.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4838163 is sourced from PubChem (CID 4838163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).