(13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C32H35ClN4O4 — CID 98178012

About (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 98178012) has the molecular formula C32H35ClN4O4 and a molecular weight of 575.11 g/mol. Its IUPAC name is (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

• Compound Name: (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• PubChem CID: 98178012
• Molecular Formula: C32H35ClN4O4
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.23
• IUPAC Name: (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@H](C(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)[C@@H]1c3ccccc3CCN1C2=O
• InChI: InChI=1S/C32H35ClN4O4/c1-40-27-19-25-26(20-28(27)41-2)32(39)37-12-10-21-6-3-4-9-24(21)30(37)29(25)31(38)34-11-13-35-14-16-36(17-15-35)23-8-5-7-22(33)18-23/h3-9,18-20,29-30H,10-17H2,1-2H3,(H,34,38)/t29-,30-/m0/s1
• InChIKey: OICBTJISYZXZDQ-KYJUHHDHSA-N
• XLogP: 4.13
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The IUPAC name of (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 98178012) is (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

What is the SMILES notation for (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The canonical SMILES for (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)[C@H](C(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)[C@@H]1c3ccccc3CCN1C2=O.

What is the InChIKey of (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

The InChIKey is OICBTJISYZXZDQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H35ClN4O4/c1-40-27-19-25-26(20-28(27)41-2)32(39)37-12-10-21-6-3-4-9-24(21)30(37)29(25)31(38)34-11-13-35-14-16-36(17-15-35)23-8-5-7-22(33)18-23/h3-9,18-20,29-30H,10-17H2,1-2H3,(H,34,38)/t29-,30-/m0/s1.

What are the key properties of (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?

(13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 575.11 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 98178012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).