(1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen

C39H53N5O2 — CID 170634079

IUPAC(1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen
SMILESC=C(C)C(=O)Nc1cc(NC(=O)CN2CC3=C(C=CC=C=C3)C2)cnc1C.C=C=C(C)/C=C(\C=C/C=C)C(/C=C)=C/N(C)C.CC.[H][H].[H][H]
InChIInChI=1S/C21H22N4O2.C16H21N.C2H6.2H2/c1-14(2)21(27)24-19-9-18(10-22-15(19)3)23-20(26)13-25-11-16-7-5-4-6-8-17(16)12-25;1-7-10-11-16(12-14(4)8-2)15(9-3)13-17(5)6;1-2;;/h4-5,7-10H,1,11-13H2,2-3H3,(H,23,26)(H,24,27);7,9-13H,1-3H2,4-6H3;1-2H3;2*1H/b;11-10-,15-13+,16-12+;;;
InChIKeyQBDUSXZOUPUIJI-LVDRPJHQSA-N
MW623.89 g/mol
LogP8.27
Rot. Bonds11

About (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen

(1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen (PubChem CID 170634079) has the molecular formula C39H53N5O2 and a molecular weight of 623.89 g/mol. Its IUPAC name is (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen
PubChem CID170634079
Molecular FormulaC39H53N5O2
Molecular Weight623.89 g/mol
Exact Mass623.42
IUPAC Name(1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen
SMILESC=C(C)C(=O)Nc1cc(NC(=O)CN2CC3=C(C=CC=C=C3)C2)cnc1C.C=C=C(C)/C=C(\C=C/C=C)C(/C=C)=C/N(C)C.CC.[H][H].[H][H]
InChIInChI=1S/C21H22N4O2.C16H21N.C2H6.2H2/c1-14(2)21(27)24-19-9-18(10-22-15(19)3)23-20(26)13-25-11-16-7-5-4-6-8-17(16)12-25;1-7-10-11-16(12-14(4)8-2)15(9-3)13-17(5)6;1-2;;/h4-5,7-10H,1,11-13H2,2-3H3,(H,23,26)(H,24,27);7,9-13H,1-3H2,4-6H3;1-2H3;2*1H/b;11-10-,15-13+,16-12+;;;
InChIKeyQBDUSXZOUPUIJI-LVDRPJHQSA-N
XLogP8.27
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.89
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen with MolForge

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Related Compounds

2-[5-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]spiro[2.6]nona-1,4,6-trien-9-yl]-N-[2-methyl-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-3-pyridinyl]prop-2-enamide;ethane;molecular hydrogen
CID 170633826
ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen
CID 170633691
N-(5-formamido-6-methyl-3-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 167139836
2-(2,2-dimethylmorpholin-4-yl)-N-(5-formamido-6-methyl-3-pyridinyl)acetamide
CID 167139818
(2E,4Z,6E,7Z)-2,8-diamino-7-ethanethioyl-3-ethyl-6-ethylidene-9-methoxy-N-[2-methyl-5-[(2-pyrrolidin-1-ylacetyl)amino]-3-pyridinyl]nona-2,4,7-trienamide;ethane
CID 170633612
butane;(2E,3Z,5E)-2-ethylidene-N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-4-prop-1-en-2-ylnona-3,5-dienamide
CID 170635201
2-(3,3-dimethylazetidin-1-yl)-N-(5,6-dimethyl-3-pyridinyl)acetamide
CID 170635035
(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide
CID 170634159
N-[2-methyl-5-[(2-piperidin-1-ylacetyl)amino]-3-pyridinyl]-2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634573
N-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(2-ethylpyrazol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carboxamide;molecular hydrogen
CID 164547084
N-[5-[1-[2-(2-cyclopropylidenepiperidin-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 176524165
N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 176524162

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen?
The IUPAC name of (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen (CID 170634079) is (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen.
What is the SMILES notation for (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen?
The canonical SMILES for (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen is C=C(C)C(=O)Nc1cc(NC(=O)CN2CC3=C(C=CC=C=C3)C2)cnc1C.C=C=C(C)/C=C(\C=C/C=C)C(/C=C)=C/N(C)C.CC.[H][H].[H][H].
What is the InChIKey of (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen?
The InChIKey is QBDUSXZOUPUIJI-LVDRPJHQSA-N. The full InChI is InChI=1S/C21H22N4O2.C16H21N.C2H6.2H2/c1-14(2)21(27)24-19-9-18(10-22-15(19)3)23-20(26)13-25-11-16-7-5-4-6-8-17(16)12-25;1-7-10-11-16(12-14(4)8-2)15(9-3)13-17(5)6;1-2;;/h4-5,7-10H,1,11-13H2,2-3H3,(H,23,26)(H,24,27);7,9-13H,1-3H2,4-6H3;1-2H3;2*1H/b;11-10-,15-13+,16-12+;;;.
What are the key properties of (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen?
(1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen has a molecular weight of 623.89 g/mol, XLogP of 8.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-N,N,5-trimethylhepta-1,3,5,6-tetraen-1-amine;N-[5-[[2-(1,3-dihydrocyclohepta[c]pyrrol-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 170634079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).