1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide

C62H66Cl4N8O6 — CID 130238071

IUPAC1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCNC(=O)c4ccccc4C(=O)NCCOCCOCCNc4ccc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cn4)nc3)c2)C1
InChIInChI=1S/C62H66Cl4N8O6/c1-73-37-53(51-31-47(63)33-57(65)55(51)39-73)43-9-5-7-41(29-43)45-13-15-59(71-35-45)67-17-21-77-25-27-79-23-19-69-61(75)49-11-3-4-12-50(49)62(76)70-20-24-80-28-26-78-22-18-68-60-16-14-46(36-72-60)42-8-6-10-44(30-42)54-38-74(2)40-56-52(54)32-48(64)34-58(56)66/h3-16,29-36,53-54H,17-28,37-40H2,1-2H3,(H,67,71)(H,68,72)(H,69,75)(H,70,76)/t53-,54-/m0/s1
InChIKeyXYEXQYBOCLFMQJ-PJYGOTMFSA-N
MW1161.07 g/mol
LogP11.33
Rot. Bonds26

About 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide

1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide (PubChem CID 130238071) has the molecular formula C62H66Cl4N8O6 and a molecular weight of 1161.07 g/mol. Its IUPAC name is 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide
PubChem CID130238071
Molecular FormulaC62H66Cl4N8O6
Molecular Weight1161.07 g/mol
Exact Mass1158.39
IUPAC Name1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCNC(=O)c4ccccc4C(=O)NCCOCCOCCNc4ccc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cn4)nc3)c2)C1
InChIInChI=1S/C62H66Cl4N8O6/c1-73-37-53(51-31-47(63)33-57(65)55(51)39-73)43-9-5-7-41(29-43)45-13-15-59(71-35-45)67-17-21-77-25-27-79-23-19-69-61(75)49-11-3-4-12-50(49)62(76)70-20-24-80-28-26-78-22-18-68-60-16-14-46(36-72-60)42-8-6-10-44(30-42)54-38-74(2)40-56-52(54)32-48(64)34-58(56)66/h3-16,29-36,53-54H,17-28,37-40H2,1-2H3,(H,67,71)(H,68,72)(H,69,75)(H,70,76)/t53-,54-/m0/s1
InChIKeyXYEXQYBOCLFMQJ-PJYGOTMFSA-N
XLogP11.33
TPSA151.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.07
LogP ≤ 511.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[1-[[6-[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
CID 118154814
4-chloro-N-[1-[[6-[4-[(4-chloro-2-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
CID 118154818
N-[1-[[6-[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide
CID 118154819
N-[1-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-4-fluoro-2-methyl-3-pyridin-3-ylbenzamide
CID 118154822
N-[1-[5-[[4-[(4-chloro-2-methyl-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-4-fluoro-2-methyl-3-phenylbenzamide
CID 124112348
1-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridin-2-yl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridin-2-yl]amino]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]urea;2,2,2-trifluoroacetic acid
CID 129158195
[4-[3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoyl]piperazin-1-yl]-phenylmethanone
CID 57885847
[3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 57885857
(4-benzylpiperidin-1-yl)-[3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone
CID 57885894
[3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 57885987
[3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 57885997
[3-[1-[(5-chloro-2-methylphenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 57886100

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide (CID 130238071) is 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCNC(=O)c4ccccc4C(=O)NCCOCCOCCNc4ccc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cn4)nc3)c2)C1.
What is the InChIKey of 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide?
The InChIKey is XYEXQYBOCLFMQJ-PJYGOTMFSA-N. The full InChI is InChI=1S/C62H66Cl4N8O6/c1-73-37-53(51-31-47(63)33-57(65)55(51)39-73)43-9-5-7-41(29-43)45-13-15-59(71-35-45)67-17-21-77-25-27-79-23-19-69-61(75)49-11-3-4-12-50(49)62(76)70-20-24-80-28-26-78-22-18-68-60-16-14-46(36-72-60)42-8-6-10-44(30-42)54-38-74(2)40-56-52(54)32-48(64)34-58(56)66/h3-16,29-36,53-54H,17-28,37-40H2,1-2H3,(H,67,71)(H,68,72)(H,69,75)(H,70,76)/t53-,54-/m0/s1.
What are the key properties of 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide?
1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide has a molecular weight of 1161.07 g/mol, XLogP of 11.33, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 130238071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).