(E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine

C36H47N9OS — CID 169186973

IUPAC(E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine
SMILESCN(C)C/C=C/C=O.CNc1ccc2c(-c3ccccc3CNc3nc(NC4CCSCC4)ncn[nH]cc3C(C)C)nccc2c1
InChIInChI=1S/C30H36N8S.C6H11NO/c1-20(2)27-18-35-36-19-34-30(37-23-11-14-39-15-12-23)38-29(27)33-17-22-6-4-5-7-25(22)28-26-9-8-24(31-3)16-21(26)10-13-32-28;1-7(2)5-3-4-6-8/h4-10,13,16,18-20,23,31,35H,11-12,14-15,17H2,1-3H3,(H2,33,34,36,37,38);3-4,6H,5H2,1-2H3/b27-18-;4-3+
InChIKeyIFLCQULFTQUSPB-ZQYVOIGPSA-N
MW653.90 g/mol
LogP6.93
Rot. Bonds11

About (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine

(E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine (PubChem CID 169186973) has the molecular formula C36H47N9OS and a molecular weight of 653.90 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine
PubChem CID169186973
Molecular FormulaC36H47N9OS
Molecular Weight653.90 g/mol
Exact Mass653.36
IUPAC Name(E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine
SMILESCN(C)C/C=C/C=O.CNc1ccc2c(-c3ccccc3CNc3nc(NC4CCSCC4)ncn[nH]cc3C(C)C)nccc2c1
InChIInChI=1S/C30H36N8S.C6H11NO/c1-20(2)27-18-35-36-19-34-30(37-23-11-14-39-15-12-23)38-29(27)33-17-22-6-4-5-7-25(22)28-26-9-8-24(31-3)16-21(26)10-13-32-28;1-7(2)5-3-4-6-8/h4-10,13,16,18-20,23,31,35H,11-12,14-15,17H2,1-3H3,(H2,33,34,36,37,38);3-4,6H,5H2,1-2H3/b27-18-;4-3+
InChIKeyIFLCQULFTQUSPB-ZQYVOIGPSA-N
XLogP6.93
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine with MolForge

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Related Compounds

7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine
CID 169186870
1-[2-[[[5-(8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-N-methylisoquinolin-6-amine;(E)-4-(dimethylamino)but-2-enal;ethane
CID 170763515
(E)-N-[1-[2-[[[2-(cyclohexylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide;methoxymethane
CID 170763500
(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
CID 169186972
(E)-4-(dimethylamino)-N-[1-[2-[[[2-[(4-methoxycyclohexyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-2-enamide
CID 170234515
N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169187001
(E)-5-(dimethylamino)-1-[1-[2-[[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 165093900
(E)-N-[1-[2-[[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 169187061
1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
CID 164999527
(E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 165098107
(E)-5-(dimethylamino)-1-[1-[2-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 159093310
2-fluoro-N-[1-[2-[[[2-[[(1S)-3-methoxycyclopentyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 176800414

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine?
The IUPAC name of (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine (CID 169186973) is (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine.
What is the SMILES notation for (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine?
The canonical SMILES for (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine is CN(C)C/C=C/C=O.CNc1ccc2c(-c3ccccc3CNc3nc(NC4CCSCC4)ncn[nH]cc3C(C)C)nccc2c1.
What is the InChIKey of (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine?
The InChIKey is IFLCQULFTQUSPB-ZQYVOIGPSA-N. The full InChI is InChI=1S/C30H36N8S.C6H11NO/c1-20(2)27-18-35-36-19-34-30(37-23-11-14-39-15-12-23)38-29(27)33-17-22-6-4-5-7-25(22)28-26-9-8-24(31-3)16-21(26)10-13-32-28;1-7(2)5-3-4-6-8/h4-10,13,16,18-20,23,31,35H,11-12,14-15,17H2,1-3H3,(H2,33,34,36,37,38);3-4,6H,5H2,1-2H3/b27-18-;4-3+.
What are the key properties of (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine?
(E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine has a molecular weight of 653.90 g/mol, XLogP of 6.93, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-2-enal;7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(thian-4-yl)-1H-1,2,4,6-tetrazonine-5,7-diamine is sourced from PubChem (CID 169186973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).