potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide

C62H93FKN8O5- — CID 177356423

IUPACpotassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide
SMILESCC.CCCC(CCC)CN1CCN(Cc2cc3c(cc2F)N(C)OCC3(C)C)CC1C.CNc1ccn(-c2ccnc(C)c2/C=C(\C)C(C)N2CC=C(c3ccc(C(C)=O)cc3C)CC2)c(=O)c1.[CH2-]CCC(N)=O.[K+].[OH-]
InChIInChI=1S/C31H36N4O2.C25H42FN3O.C4H8NO.C2H6.K.H2O/c1-20(18-29-22(3)33-13-9-30(29)35-16-12-27(32-6)19-31(35)37)23(4)34-14-10-25(11-15-34)28-8-7-26(24(5)36)17-21(28)2;1-7-9-20(10-8-2)16-29-12-11-28(15-19(29)3)17-21-13-22-24(14-23(21)26)27(6)30-18-25(22,4)5;1-2-3-4(5)6;1-2;;/h7-10,12-13,16-19,23,32H,11,14-15H2,1-6H3;13-14,19-20H,7-12,15-18H2,1-6H3;1-3H2,(H2,5,6);1-2H3;;1H2/q;;-1;;+1;/p-1/b20-18+;;;;;
InChIKeyHMGUXZLQKZMZGL-HAPIHCSOSA-M
MW1088.57 g/mol
LogP8.82
Rot. Bonds17

About potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide

potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide (PubChem CID 177356423) has the molecular formula C62H93FKN8O5- and a molecular weight of 1088.57 g/mol. Its IUPAC name is potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide.

Molecular Properties

Compound Namepotassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide
PubChem CID177356423
Molecular FormulaC62H93FKN8O5-
Molecular Weight1088.57 g/mol
Exact Mass1087.69
IUPAC Namepotassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide
SMILESCC.CCCC(CCC)CN1CCN(Cc2cc3c(cc2F)N(C)OCC3(C)C)CC1C.CNc1ccn(-c2ccnc(C)c2/C=C(\C)C(C)N2CC=C(c3ccc(C(C)=O)cc3C)CC2)c(=O)c1.[CH2-]CCC(N)=O.[K+].[OH-]
InChIInChI=1S/C31H36N4O2.C25H42FN3O.C4H8NO.C2H6.K.H2O/c1-20(18-29-22(3)33-13-9-30(29)35-16-12-27(32-6)19-31(35)37)23(4)34-14-10-25(11-15-34)28-8-7-26(24(5)36)17-21(28)2;1-7-9-20(10-8-2)16-29-12-11-28(15-19(29)3)17-21-13-22-24(14-23(21)26)27(6)30-18-25(22,4)5;1-2-3-4(5)6;1-2;;/h7-10,12-13,16-19,23,32H,11,14-15H2,1-6H3;13-14,19-20H,7-12,15-18H2,1-6H3;1-3H2,(H2,5,6);1-2H3;;1H2/q;;-1;;+1;/p-1/b20-18+;;;;;
InChIKeyHMGUXZLQKZMZGL-HAPIHCSOSA-M
XLogP8.82
TPSA159.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.57
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide with MolForge

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Related Compounds

CID 177356414
CID 177356414
CID 177356378
CID 177356378
CID 177356448
CID 177356448
CID 177356470
CID 177356470
CID 177356540
CID 177356540
CID 177356659
CID 177356659
CID 177354707
CID 177354707
CID 177355905
CID 177355905
CID 177356118
CID 177356118
CID 177356167
CID 177356167
CID 177356197
CID 177356197
CID 177356256
CID 177356256

Frequently Asked Questions

What is the IUPAC name of potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide?
The IUPAC name of potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide (CID 177356423) is potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide.
What is the SMILES notation for potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide?
The canonical SMILES for potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide is CC.CCCC(CCC)CN1CCN(Cc2cc3c(cc2F)N(C)OCC3(C)C)CC1C.CNc1ccn(-c2ccnc(C)c2/C=C(\C)C(C)N2CC=C(c3ccc(C(C)=O)cc3C)CC2)c(=O)c1.[CH2-]CCC(N)=O.[K+].[OH-].
What is the InChIKey of potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide?
The InChIKey is HMGUXZLQKZMZGL-HAPIHCSOSA-M. The full InChI is InChI=1S/C31H36N4O2.C25H42FN3O.C4H8NO.C2H6.K.H2O/c1-20(18-29-22(3)33-13-9-30(29)35-16-12-27(32-6)19-31(35)37)23(4)34-14-10-25(11-15-34)28-8-7-26(24(5)36)17-21(28)2;1-7-9-20(10-8-2)16-29-12-11-28(15-19(29)3)17-21-13-22-24(14-23(21)26)27(6)30-18-25(22,4)5;1-2-3-4(5)6;1-2;;/h7-10,12-13,16-19,23,32H,11,14-15H2,1-6H3;13-14,19-20H,7-12,15-18H2,1-6H3;1-3H2,(H2,5,6);1-2H3;;1H2/q;;-1;;+1;/p-1/b20-18+;;;;;.
What are the key properties of potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide?
potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide has a molecular weight of 1088.57 g/mol, XLogP of 8.82, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-[3-[(E)-3-[4-(4-acetyl-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-4-(methylamino)pyridin-2-one;butanamide;ethane;7-fluoro-1,4,4-trimethyl-6-[[3-methyl-4-(2-propylpentyl)piperazin-1-yl]methyl]-3H-2,1-benzoxazine;hydroxide is sourced from PubChem (CID 177356423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).