1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C60H80Cl4N14O10 — CID 129158169

About 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 129158169) has the molecular formula C60H80Cl4N14O10 and a molecular weight of 1299.20 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 129158169
• Molecular Formula: C60H80Cl4N14O10
• Molecular Weight: 1299.20 g/mol
• Exact Mass: 1296.49
• IUPAC Name: 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3nnn(CCOCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCOCCn4nnc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)n4)n3)c2)C1
• InChI: InChI=1S/C60H80Cl4N14O10/c1-75-39-51(49-35-47(61)37-55(63)53(49)41-75)43-7-5-9-45(33-43)57-69-73-77(71-57)15-19-83-23-27-87-31-29-85-25-21-81-17-13-67-59(79)65-11-3-4-12-66-60(80)68-14-18-82-22-26-86-30-32-88-28-24-84-20-16-78-72-58(70-74-78)46-10-6-8-44(34-46)52-40-76(2)42-54-50(52)36-48(62)38-56(54)64/h5-10,33-38,51-52H,3-4,11-32,39-42H2,1-2H3,(H2,65,67,79)(H2,66,68,80)/t51-,52-/m0/s1
• InChIKey: CLKFRCVXKXPWCS-XWQGWOARSA-N
• XLogP: 6.97
• TPSA: 249.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 39
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.20
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 129158169) is 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3nnn(CCOCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCOCCn4nnc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)n4)n3)c2)C1.

What is the InChIKey of 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is CLKFRCVXKXPWCS-XWQGWOARSA-N. The full InChI is InChI=1S/C60H80Cl4N14O10/c1-75-39-51(49-35-47(61)37-55(63)53(49)41-75)43-7-5-9-45(33-43)57-69-73-77(71-57)15-19-83-23-27-87-31-29-85-25-21-81-17-13-67-59(79)65-11-3-4-12-66-60(80)68-14-18-82-22-26-86-30-32-88-28-24-84-20-16-78-72-58(70-74-78)46-10-6-8-44(34-46)52-40-76(2)42-54-50(52)36-48(62)38-56(54)64/h5-10,33-38,51-52H,3-4,11-32,39-42H2,1-2H3,(H2,65,67,79)(H2,66,68,80)/t51-,52-/m0/s1.

What are the key properties of 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1299.20 g/mol, XLogP of 6.97, 39 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[2-[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]tetrazol-2-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 129158169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).