6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine

C56H82N10O8 — CID 169183577

IUPAC6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine
SMILESC=C/C=N/C(=C/c1c(CC(C)(C)CON=O)c2cc(-c3cc(O)cc(CCCCCCN(C)NC=O)c3)ccc2n1CC)C(C)OC.CC(C)C(C=O)N(C)C(=O)c1ccc(NC(=O)/C=C/CN(C)C)nc1.CN
InChIInChI=1S/C37H51N5O5.C18H26N4O3.CH5N/c1-8-17-38-34(27(3)46-7)23-36-33(24-37(4,5)25-47-40-45)32-22-29(15-16-35(32)42(36)9-2)30-19-28(20-31(44)21-30)14-12-10-11-13-18-41(6)39-26-43;1-13(2)15(12-23)22(5)18(25)14-8-9-16(19-11-14)20-17(24)7-6-10-21(3)4;1-2/h8,15-17,19-23,26-27,44H,1,9-14,18,24-25H2,2-7H3,(H,39,43);6-9,11-13,15H,10H2,1-5H3,(H,19,20,24);2H2,1H3/b34-23+,38-17+;7-6+;
InChIKeyAOQSTTGWFVIGFG-JODWJCOPSA-N
MW1023.33 g/mol
LogP8.64
Rot. Bonds29

About 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine

6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine (PubChem CID 169183577) has the molecular formula C56H82N10O8 and a molecular weight of 1023.33 g/mol. Its IUPAC name is 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine.

Molecular Properties

Compound Name6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine
PubChem CID169183577
Molecular FormulaC56H82N10O8
Molecular Weight1023.33 g/mol
Exact Mass1022.63
IUPAC Name6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine
SMILESC=C/C=N/C(=C/c1c(CC(C)(C)CON=O)c2cc(-c3cc(O)cc(CCCCCCN(C)NC=O)c3)ccc2n1CC)C(C)OC.CC(C)C(C=O)N(C)C(=O)c1ccc(NC(=O)/C=C/CN(C)C)nc1.CN
InChIInChI=1S/C37H51N5O5.C18H26N4O3.CH5N/c1-8-17-38-34(27(3)46-7)23-36-33(24-37(4,5)25-47-40-45)32-22-29(15-16-35(32)42(36)9-2)30-19-28(20-31(44)21-30)14-12-10-11-13-18-41(6)39-26-43;1-13(2)15(12-23)22(5)18(25)14-8-9-16(19-11-14)20-17(24)7-6-10-21(3)4;1-2/h8,15-17,19-23,26-27,44H,1,9-14,18,24-25H2,2-7H3,(H,39,43);6-9,11-13,15H,10H2,1-5H3,(H,19,20,24);2H2,1H3/b34-23+,38-17+;7-6+;
InChIKeyAOQSTTGWFVIGFG-JODWJCOPSA-N
XLogP8.64
TPSA226.38 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.33
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine with MolForge

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Related Compounds

[3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115835
7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal
CID 156736573
[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 168983242
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115460
N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 166145388
[3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144145
[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 171516933
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate
CID 166144825
(E)-4-(dimethylamino)-N-[5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 170347610
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-methylpyrrolidine;prop-2-enal
CID 166115627
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
CID 166115485
3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol
CID 166144448

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine?
The IUPAC name of 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine (CID 169183577) is 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine.
What is the SMILES notation for 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine?
The canonical SMILES for 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine is C=C/C=N/C(=C/c1c(CC(C)(C)CON=O)c2cc(-c3cc(O)cc(CCCCCCN(C)NC=O)c3)ccc2n1CC)C(C)OC.CC(C)C(C=O)N(C)C(=O)c1ccc(NC(=O)/C=C/CN(C)C)nc1.CN.
What is the InChIKey of 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine?
The InChIKey is AOQSTTGWFVIGFG-JODWJCOPSA-N. The full InChI is InChI=1S/C37H51N5O5.C18H26N4O3.CH5N/c1-8-17-38-34(27(3)46-7)23-36-33(24-37(4,5)25-47-40-45)32-22-29(15-16-35(32)42(36)9-2)30-19-28(20-31(44)21-30)14-12-10-11-13-18-41(6)39-26-43;1-13(2)15(12-23)22(5)18(25)14-8-9-16(19-11-14)20-17(24)7-6-10-21(3)4;1-2/h8,15-17,19-23,26-27,44H,1,9-14,18,24-25H2,2-7H3,(H,39,43);6-9,11-13,15H,10H2,1-5H3,(H,19,20,24);2H2,1H3/b34-23+,38-17+;7-6+;.
What are the key properties of 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine?
6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine has a molecular weight of 1023.33 g/mol, XLogP of 8.64, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine is sourced from PubChem (CID 169183577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).