CID 98361703

C29H23Cl2N3O3 — CID 98361703

IUPAC—
SMILESCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C29H23Cl2N3O3/c1-15-8-11-22-19(13-15)29(27(37)33-22)25(24(35)17-10-9-16(30)14-20(17)31)28(23-7-4-12-34(23)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,23,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)/t23-,25+,28+,29-/m1/s1
InChIKeyYCCPIQFTOOLLBA-SAYYPRSJSA-N
MW532.43 g/mol
LogP5.32
Rot. Bonds2

About CID 98361703

CID 98361703 (PubChem CID 98361703) has the molecular formula C29H23Cl2N3O3 and a molecular weight of 532.43 g/mol.

Molecular Properties

Compound NameCID 98361703
PubChem CID98361703
Molecular FormulaC29H23Cl2N3O3
Molecular Weight532.43 g/mol
Exact Mass531.11
IUPAC Name—
SMILESCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21
InChIInChI=1S/C29H23Cl2N3O3/c1-15-8-11-22-19(13-15)29(27(37)33-22)25(24(35)17-10-9-16(30)14-20(17)31)28(23-7-4-12-34(23)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,23,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)/t23-,25+,28+,29-/m1/s1
InChIKeyYCCPIQFTOOLLBA-SAYYPRSJSA-N
XLogP5.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 98361703?
The IUPAC name of CID 98361703 (CID 98361703) is not available.
What is the SMILES notation for CID 98361703?
The canonical SMILES for CID 98361703 is Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccc(Cl)cc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21.
What is the InChIKey of CID 98361703?
The InChIKey is YCCPIQFTOOLLBA-SAYYPRSJSA-N. The full InChI is InChI=1S/C29H23Cl2N3O3/c1-15-8-11-22-19(13-15)29(27(37)33-22)25(24(35)17-10-9-16(30)14-20(17)31)28(23-7-4-12-34(23)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,23,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)/t23-,25+,28+,29-/m1/s1.
What are the key properties of CID 98361703?
CID 98361703 has a molecular weight of 532.43 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98361703 is sourced from PubChem (CID 98361703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).