CID 163004394

C31H29N3O4 — CID 163004394

IUPAC—
SMILESCOc1ccccc1C(=O)[C@@H]1[C@H]2CCCN2[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C31H29N3O4/c1-17-14-15-21-26(18(17)2)33-29(37)31(21)30(20-10-5-6-11-22(20)32-28(30)36)25(23-12-8-16-34(23)31)27(35)19-9-4-7-13-24(19)38-3/h4-7,9-11,13-15,23,25H,8,12,16H2,1-3H3,(H,32,36)(H,33,37)/t23-,25+,30+,31+/m1/s1
InChIKeyIENFCJWKWCGXOO-SDDLEPOWSA-N
MW507.59 g/mol
LogP4.33
Rot. Bonds3

About CID 163004394

CID 163004394 (PubChem CID 163004394) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol.

Molecular Properties

Compound NameCID 163004394
PubChem CID163004394
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name—
SMILESCOc1ccccc1C(=O)[C@@H]1[C@H]2CCCN2[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C31H29N3O4/c1-17-14-15-21-26(18(17)2)33-29(37)31(21)30(20-10-5-6-11-22(20)32-28(30)36)25(23-12-8-16-34(23)31)27(35)19-9-4-7-13-24(19)38-3/h4-7,9-11,13-15,23,25H,8,12,16H2,1-3H3,(H,32,36)(H,33,37)/t23-,25+,30+,31+/m1/s1
InChIKeyIENFCJWKWCGXOO-SDDLEPOWSA-N
XLogP4.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 163004394?
The IUPAC name of CID 163004394 (CID 163004394) is not available.
What is the SMILES notation for CID 163004394?
The canonical SMILES for CID 163004394 is COc1ccccc1C(=O)[C@@H]1[C@H]2CCCN2[C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 163004394?
The InChIKey is IENFCJWKWCGXOO-SDDLEPOWSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-17-14-15-21-26(18(17)2)33-29(37)31(21)30(20-10-5-6-11-22(20)32-28(30)36)25(23-12-8-16-34(23)31)27(35)19-9-4-7-13-24(19)38-3/h4-7,9-11,13-15,23,25H,8,12,16H2,1-3H3,(H,32,36)(H,33,37)/t23-,25+,30+,31+/m1/s1.
What are the key properties of CID 163004394?
CID 163004394 has a molecular weight of 507.59 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163004394 is sourced from PubChem (CID 163004394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).