N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide

C43H48N6O4S — CID 177322211

IUPACN-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide
SMILESCOc1cc(/C(=C/NC=O)C(C)=C(C)C)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/c2nc4ccccc4s2)C3C)CC1
InChIInChI=1S/C43H48N6O4S/c1-28(2)29(3)36(24-45-27-50)32-20-39(52-5)37(40(21-32)53-6)26-48-18-16-47(17-19-48)25-31-10-9-11-34-30(4)49(15-14-35(31)34)43(51)33(23-44)22-42-46-38-12-7-8-13-41(38)54-42/h7-13,20-22,24,27,30H,14-19,25-26H2,1-6H3,(H,45,50)/b33-22+,36-24+
InChIKeyYYNMHCRVXNRBNS-MOCLFNRQSA-N
MW744.96 g/mol
LogP7.13
Rot. Bonds12

About N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide

N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide (PubChem CID 177322211) has the molecular formula C43H48N6O4S and a molecular weight of 744.96 g/mol. Its IUPAC name is N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide.

Molecular Properties

Compound NameN-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide
PubChem CID177322211
Molecular FormulaC43H48N6O4S
Molecular Weight744.96 g/mol
Exact Mass744.35
IUPAC NameN-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide
SMILESCOc1cc(/C(=C/NC=O)C(C)=C(C)C)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/c2nc4ccccc4s2)C3C)CC1
InChIInChI=1S/C43H48N6O4S/c1-28(2)29(3)36(24-45-27-50)32-20-39(52-5)37(40(21-32)53-6)26-48-18-16-47(17-19-48)25-31-10-9-11-34-30(4)49(15-14-35(31)34)43(51)33(23-44)22-42-46-38-12-7-8-13-41(38)54-42/h7-13,20-22,24,27,30H,14-19,25-26H2,1-6H3,(H,45,50)/b33-22+,36-24+
InChIKeyYYNMHCRVXNRBNS-MOCLFNRQSA-N
XLogP7.13
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide with MolForge

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Related Compounds

(Z)-2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 177321756
(E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one
CID 171086692
2-[5-[[(2S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177252038
(E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
CID 177321976
2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177252104
(E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177322076
(2Z)-3-[5-[[7-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[1-(methoxymethyl)cyclopropyl]methylidene]but-3-enenitrile;hydrate
CID 177322199
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile
CID 58066442

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide?
The IUPAC name of N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide (CID 177322211) is N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide.
What is the SMILES notation for N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide?
The canonical SMILES for N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide is COc1cc(/C(=C/NC=O)C(C)=C(C)C)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/c2nc4ccccc4s2)C3C)CC1.
What is the InChIKey of N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide?
The InChIKey is YYNMHCRVXNRBNS-MOCLFNRQSA-N. The full InChI is InChI=1S/C43H48N6O4S/c1-28(2)29(3)36(24-45-27-50)32-20-39(52-5)37(40(21-32)53-6)26-48-18-16-47(17-19-48)25-31-10-9-11-34-30(4)49(15-14-35(31)34)43(51)33(23-44)22-42-46-38-12-7-8-13-41(38)54-42/h7-13,20-22,24,27,30H,14-19,25-26H2,1-6H3,(H,45,50)/b33-22+,36-24+.
What are the key properties of N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide?
N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide has a molecular weight of 744.96 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-2-[4-[[4-[[2-[(E)-3-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enoyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-3,4-dimethylpenta-1,3-dienyl]formamide is sourced from PubChem (CID 177322211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).