1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea

C84H117Cl6N13O18S3 — CID 86272050

IUPAC1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(CCO)CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIInChI=1S/C84H117Cl6N13O18S3/c1-97-55-73(70-49-64(85)52-79(88)76(70)58-97)61-10-4-13-67(46-61)122(110,111)101(25-31-104)28-37-119-43-40-116-34-19-94-82(107)91-16-7-22-100(23-8-17-92-83(108)95-20-35-117-41-44-120-38-29-102(26-32-105)123(112,113)68-14-5-11-62(47-68)74-56-98(2)59-77-71(74)50-65(86)53-80(77)89)24-9-18-93-84(109)96-21-36-118-42-45-121-39-30-103(27-33-106)124(114,115)69-15-6-12-63(48-69)75-57-99(3)60-78-72(75)51-66(87)54-81(78)90/h4-6,10-15,46-54,73-75,104-106H,7-9,16-45,55-60H2,1-3H3,(H2,91,94,107)(H2,92,95,108)(H2,93,96,109)/t73-,74-,75-/m0/s1
InChIKeyBDNJBKSNSUVFFL-UCBZISERSA-N
MW1905.85 g/mol
LogP8.16
Rot. Bonds54

About 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea

1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea (PubChem CID 86272050) has the molecular formula C84H117Cl6N13O18S3 and a molecular weight of 1905.85 g/mol. Its IUPAC name is 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

Compound Name1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea
PubChem CID86272050
Molecular FormulaC84H117Cl6N13O18S3
Molecular Weight1905.85 g/mol
Exact Mass1901.59
IUPAC Name1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(CCO)CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIInChI=1S/C84H117Cl6N13O18S3/c1-97-55-73(70-49-64(85)52-79(88)76(70)58-97)61-10-4-13-67(46-61)122(110,111)101(25-31-104)28-37-119-43-40-116-34-19-94-82(107)91-16-7-22-100(23-8-17-92-83(108)95-20-35-117-41-44-120-38-29-102(26-32-105)123(112,113)68-14-5-11-62(47-68)74-56-98(2)59-77-71(74)50-65(86)53-80(77)89)24-9-18-93-84(109)96-21-36-118-42-45-121-39-30-103(27-33-106)124(114,115)69-15-6-12-63(48-69)75-57-99(3)60-78-72(75)51-66(87)54-81(78)90/h4-6,10-15,46-54,73-75,104-106H,7-9,16-45,55-60H2,1-3H3,(H2,91,94,107)(H2,92,95,108)(H2,93,96,109)/t73-,74-,75-/m0/s1
InChIKeyBDNJBKSNSUVFFL-UCBZISERSA-N
XLogP8.16
TPSA364.56 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds54
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001905.85
LogP ≤ 58.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea?
The IUPAC name of 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea (CID 86272050) is 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea.
What is the SMILES notation for 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea?
The canonical SMILES for 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(CCO)CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.
What is the InChIKey of 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea?
The InChIKey is BDNJBKSNSUVFFL-UCBZISERSA-N. The full InChI is InChI=1S/C84H117Cl6N13O18S3/c1-97-55-73(70-49-64(85)52-79(88)76(70)58-97)61-10-4-13-67(46-61)122(110,111)101(25-31-104)28-37-119-43-40-116-34-19-94-82(107)91-16-7-22-100(23-8-17-92-83(108)95-20-35-117-41-44-120-38-29-102(26-32-105)123(112,113)68-14-5-11-62(47-68)74-56-98(2)59-77-71(74)50-65(86)53-80(77)89)24-9-18-93-84(109)96-21-36-118-42-45-121-39-30-103(27-33-106)124(114,115)69-15-6-12-63(48-69)75-57-99(3)60-78-72(75)51-66(87)54-81(78)90/h4-6,10-15,46-54,73-75,104-106H,7-9,16-45,55-60H2,1-3H3,(H2,91,94,107)(H2,92,95,108)(H2,93,96,109)/t73-,74-,75-/m0/s1.
What are the key properties of 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea?
1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea has a molecular weight of 1905.85 g/mol, XLogP of 8.16, 54 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]amino]propyl]-3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 86272050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).