(3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide

C61H81Cl2N7O10S2 — CID 161388507

About (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide

(3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide (PubChem CID 161388507) has the molecular formula C61H81Cl2N7O10S2 and a molecular weight of 1207.40 g/mol. Its IUPAC name is (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 161388507
• Molecular Formula: C61H81Cl2N7O10S2
• Molecular Weight: 1207.40 g/mol
• Exact Mass: 1205.49
• IUPAC Name: (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide
• SMILES: Cc1cc(Cl)cc2c1CN(C)CC2c1cccc(S(=O)(=O)CC(=O)[C@@H]2CCN(CCOCCCC(=O)CCCCCNC(=O)NCCOCCN3CC[C@@H](C(=O)NS(=O)(=O)c4cccc(C5CN(C)Cc6c(C)cc(Cl)cc65)c4)C3)C2)c1
• InChI: InChI=1S/C61H81Cl2N7O10S2/c1-42-29-48(62)33-53-55(42)37-67(3)39-57(53)44-11-8-15-51(31-44)81(75,76)41-59(72)46-17-21-69(35-46)23-27-79-25-10-14-50(71)13-6-5-7-19-64-61(74)65-20-26-80-28-24-70-22-18-47(36-70)60(73)66-82(77,78)52-16-9-12-45(32-52)58-40-68(4)38-56-43(2)30-49(63)34-54(56)58/h8-9,11-12,15-16,29-34,46-47,57-58H,5-7,10,13-14,17-28,35-41H2,1-4H3,(H,66,73)(H2,64,65,74)/t46-,47-,57?,58?/m1/s1
• InChIKey: VSQXPRLPNHAAIG-IPVVRGRESA-N
• XLogP: 7.50
• TPSA: 204.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.40
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide (CID 161388507) is (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide is Cc1cc(Cl)cc2c1CN(C)CC2c1cccc(S(=O)(=O)CC(=O)[C@@H]2CCN(CCOCCCC(=O)CCCCCNC(=O)NCCOCCN3CC[C@@H](C(=O)NS(=O)(=O)c4cccc(C5CN(C)Cc6c(C)cc(Cl)cc65)c4)C3)C2)c1.

What is the InChIKey of (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is VSQXPRLPNHAAIG-IPVVRGRESA-N. The full InChI is InChI=1S/C61H81Cl2N7O10S2/c1-42-29-48(62)33-53-55(42)37-67(3)39-57(53)44-11-8-15-51(31-44)81(75,76)41-59(72)46-17-21-69(35-46)23-27-79-25-10-14-50(71)13-6-5-7-19-64-61(74)65-20-26-80-28-24-70-22-18-47(36-70)60(73)66-82(77,78)52-16-9-12-45(32-52)58-40-68(4)38-56-43(2)30-49(63)34-54(56)58/h8-9,11-12,15-16,29-34,46-47,57-58H,5-7,10,13-14,17-28,35-41H2,1-4H3,(H,66,73)(H2,64,65,74)/t46-,47-,57?,58?/m1/s1.

What are the key properties of (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

(3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 1207.40 g/mol, XLogP of 7.50, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[2-[[9-[2-[(3R)-3-[2-[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylacetyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]carbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 161388507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).