N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide

C32H47Cl2N3O4S — CID 139417175

About N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide

N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide (PubChem CID 139417175) has the molecular formula C32H47Cl2N3O4S and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide
• PubChem CID: 139417175
• Molecular Formula: C32H47Cl2N3O4S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 639.27
• IUPAC Name: N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide
• SMILES: CCCC(CCC(=O)NCCOCCOCCNSc1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CC(C)O
• InChI: InChI=1S/C32H47Cl2N3O4S/c1-4-6-24(17-23(2)38)9-10-32(39)35-11-13-40-15-16-41-14-12-36-42-27-8-5-7-25(18-27)29-21-37(3)22-30-28(29)19-26(33)20-31(30)34/h5,7-8,18-20,23-24,29,36,38H,4,6,9-17,21-22H2,1-3H3,(H,35,39)/t23?,24?,29-/m0/s1
• InChIKey: WQPGPXRPTIZBJJ-DHCVZJGKSA-N
• XLogP: 6.28
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide?

The IUPAC name of N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide (CID 139417175) is N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide.

What is the SMILES notation for N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide?

The canonical SMILES for N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide is CCCC(CCC(=O)NCCOCCOCCNSc1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CC(C)O.

What is the InChIKey of N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide?

The InChIKey is WQPGPXRPTIZBJJ-DHCVZJGKSA-N. The full InChI is InChI=1S/C32H47Cl2N3O4S/c1-4-6-24(17-23(2)38)9-10-32(39)35-11-13-40-15-16-41-14-12-36-42-27-8-5-7-25(18-27)29-21-37(3)22-30-28(29)19-26(33)20-31(30)34/h5,7-8,18-20,23-24,29,36,38H,4,6,9-17,21-22H2,1-3H3,(H,35,39)/t23?,24?,29-/m0/s1.

What are the key properties of N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide?

N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide has a molecular weight of 640.72 g/mol, XLogP of 6.28, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]-6-hydroxy-4-propylheptanamide is sourced from PubChem (CID 139417175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).