CID 124799995

C31H28ClN3O5 — CID 124799995

IUPAC—
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@]23C(=O)Nc2ccccc23)c(OC)c1
InChIInChI=1S/C31H28ClN3O5/c1-16-13-17(32)14-21-26(16)34-29(38)31(21)30(20-7-4-5-8-22(20)33-28(30)37)25(23-9-6-12-35(23)31)27(36)19-11-10-18(39-2)15-24(19)40-3/h4-5,7-8,10-11,13-15,23,25H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t23-,25-,30-,31-/m0/s1
InChIKeyRGOIEQIXJJUYKS-LLXHICIGSA-N
MW558.03 g/mol
LogP4.68
Rot. Bonds4

About CID 124799995

CID 124799995 (PubChem CID 124799995) has the molecular formula C31H28ClN3O5 and a molecular weight of 558.03 g/mol.

Molecular Properties

Compound NameCID 124799995
PubChem CID124799995
Molecular FormulaC31H28ClN3O5
Molecular Weight558.03 g/mol
Exact Mass557.17
IUPAC Name—
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@]23C(=O)Nc2ccccc23)c(OC)c1
InChIInChI=1S/C31H28ClN3O5/c1-16-13-17(32)14-21-26(16)34-29(38)31(21)30(20-7-4-5-8-22(20)33-28(30)37)25(23-9-6-12-35(23)31)27(36)19-11-10-18(39-2)15-24(19)40-3/h4-5,7-8,10-11,13-15,23,25H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t23-,25-,30-,31-/m0/s1
InChIKeyRGOIEQIXJJUYKS-LLXHICIGSA-N
XLogP4.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.03
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 124799995?
The IUPAC name of CID 124799995 (CID 124799995) is not available.
What is the SMILES notation for CID 124799995?
The canonical SMILES for CID 124799995 is COc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@]23C(=O)Nc2ccccc23)c(OC)c1.
What is the InChIKey of CID 124799995?
The InChIKey is RGOIEQIXJJUYKS-LLXHICIGSA-N. The full InChI is InChI=1S/C31H28ClN3O5/c1-16-13-17(32)14-21-26(16)34-29(38)31(21)30(20-7-4-5-8-22(20)33-28(30)37)25(23-9-6-12-35(23)31)27(36)19-11-10-18(39-2)15-24(19)40-3/h4-5,7-8,10-11,13-15,23,25H,6,9,12H2,1-3H3,(H,33,37)(H,34,38)/t23-,25-,30-,31-/m0/s1.
What are the key properties of CID 124799995?
CID 124799995 has a molecular weight of 558.03 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124799995 is sourced from PubChem (CID 124799995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).