4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide

C48H46Cl2N8O6 — CID 159116726

IUPAC4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide
SMILESCNC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2c1.CNC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc2c1
InChIInChI=1S/2C24H23ClN4O3/c2*1-26-23(30)14-2-3-18-17(4-5-28-20(18)11-14)19-13-16(25)10-15-12-21(32-22(15)19)24(31)29-8-6-27-7-9-29/h2*2-5,10-11,13,21,27H,6-9,12H2,1H3,(H,26,30)/t2*21-/m10/s1
InChIKeyKFEJHPQQKNTXQG-FUAXNEBDSA-N
MW901.85 g/mol
LogP5.30
Rot. Bonds6

About 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide

4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide (PubChem CID 159116726) has the molecular formula C48H46Cl2N8O6 and a molecular weight of 901.85 g/mol. Its IUPAC name is 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide.

Molecular Properties

Compound Name4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide
PubChem CID159116726
Molecular FormulaC48H46Cl2N8O6
Molecular Weight901.85 g/mol
Exact Mass900.29
IUPAC Name4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide
SMILESCNC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2c1.CNC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc2c1
InChIInChI=1S/2C24H23ClN4O3/c2*1-26-23(30)14-2-3-18-17(4-5-28-20(18)11-14)19-13-16(25)10-15-12-21(32-22(15)19)24(31)29-8-6-27-7-9-29/h2*2-5,10-11,13,21,27H,6-9,12H2,1H3,(H,26,30)/t2*21-/m10/s1
InChIKeyKFEJHPQQKNTXQG-FUAXNEBDSA-N
XLogP5.30
TPSA167.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.85
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide?
The IUPAC name of 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide (CID 159116726) is 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide.
What is the SMILES notation for 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide?
The canonical SMILES for 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide is CNC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2c1.CNC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc2c1.
What is the InChIKey of 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide?
The InChIKey is KFEJHPQQKNTXQG-FUAXNEBDSA-N. The full InChI is InChI=1S/2C24H23ClN4O3/c2*1-26-23(30)14-2-3-18-17(4-5-28-20(18)11-14)19-13-16(25)10-15-12-21(32-22(15)19)24(31)29-8-6-27-7-9-29/h2*2-5,10-11,13,21,27H,6-9,12H2,1H3,(H,26,30)/t2*21-/m10/s1.
What are the key properties of 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide?
4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide has a molecular weight of 901.85 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide;4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylquinoline-7-carboxamide is sourced from PubChem (CID 159116726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).