(E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine

C67H105F2N7O4 — CID 177356197

IUPAC(E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine
SMILESC=C.CC.CC.CCCC(C(N)=O)N1CC(=O)C2(CC2)c2cc(C)ccc21.CCCC(CCC)CN(CCC)CCC.CN/C(C)=C/C(=O)N(F)c1ccnc(C)c1/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(C)=O)cc2F)CC1
InChIInChI=1S/C30H36F2N4O2.C17H22N2O2.C14H31N.2C2H6.C2H4/c1-18(15-26-21(4)34-11-8-28(26)36(32)29(38)16-20(3)33-7)22(5)35-12-9-24(10-13-35)30-19(2)14-25(23(6)37)17-27(30)31;1-3-4-14(16(18)21)19-10-15(20)17(7-8-17)12-9-11(2)5-6-13(12)19;1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;3*1-2/h8-9,11,14-17,22,33H,10,12-13H2,1-7H3;5-6,9,14H,3-4,7-8,10H2,1-2H3,(H2,18,21);14H,5-13H2,1-4H3;2*1-2H3;1-2H2/b18-15+,20-16+;;;;;
InChIKeyVXUPBGSTSIFRKK-UFUMUQPVSA-N
MW1110.62 g/mol
LogP15.21
Rot. Bonds22

About (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine

(E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine (PubChem CID 177356197) has the molecular formula C67H105F2N7O4 and a molecular weight of 1110.62 g/mol. Its IUPAC name is (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine.

Molecular Properties

Compound Name(E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine
PubChem CID177356197
Molecular FormulaC67H105F2N7O4
Molecular Weight1110.62 g/mol
Exact Mass1109.82
IUPAC Name(E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine
SMILESC=C.CC.CC.CCCC(C(N)=O)N1CC(=O)C2(CC2)c2cc(C)ccc21.CCCC(CCC)CN(CCC)CCC.CN/C(C)=C/C(=O)N(F)c1ccnc(C)c1/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(C)=O)cc2F)CC1
InChIInChI=1S/C30H36F2N4O2.C17H22N2O2.C14H31N.2C2H6.C2H4/c1-18(15-26-21(4)34-11-8-28(26)36(32)29(38)16-20(3)33-7)22(5)35-12-9-24(10-13-35)30-19(2)14-25(23(6)37)17-27(30)31;1-3-4-14(16(18)21)19-10-15(20)17(7-8-17)12-9-11(2)5-6-13(12)19;1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;3*1-2/h8-9,11,14-17,22,33H,10,12-13H2,1-7H3;5-6,9,14H,3-4,7-8,10H2,1-2H3,(H2,18,21);14H,5-13H2,1-4H3;2*1-2H3;1-2H2/b18-15+,20-16+;;;;;
InChIKeyVXUPBGSTSIFRKK-UFUMUQPVSA-N
XLogP15.21
TPSA132.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.62
LogP ≤ 515.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine?
The IUPAC name of (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine (CID 177356197) is (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine.
What is the SMILES notation for (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine?
The canonical SMILES for (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine is C=C.CC.CC.CCCC(C(N)=O)N1CC(=O)C2(CC2)c2cc(C)ccc21.CCCC(CCC)CN(CCC)CCC.CN/C(C)=C/C(=O)N(F)c1ccnc(C)c1/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(C)=O)cc2F)CC1.
What is the InChIKey of (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine?
The InChIKey is VXUPBGSTSIFRKK-UFUMUQPVSA-N. The full InChI is InChI=1S/C30H36F2N4O2.C17H22N2O2.C14H31N.2C2H6.C2H4/c1-18(15-26-21(4)34-11-8-28(26)36(32)29(38)16-20(3)33-7)22(5)35-12-9-24(10-13-35)30-19(2)14-25(23(6)37)17-27(30)31;1-3-4-14(16(18)21)19-10-15(20)17(7-8-17)12-9-11(2)5-6-13(12)19;1-5-9-14(10-6-2)13-15(11-7-3)12-8-4;3*1-2/h8-9,11,14-17,22,33H,10,12-13H2,1-7H3;5-6,9,14H,3-4,7-8,10H2,1-2H3,(H2,18,21);14H,5-13H2,1-4H3;2*1-2H3;1-2H2/b18-15+,20-16+;;;;;.
What are the key properties of (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine?
(E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine has a molecular weight of 1110.62 g/mol, XLogP of 15.21, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(E)-3-[4-(4-acetyl-2-fluoro-6-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;ethene;2-(6-methyl-3-oxospiro[2H-quinoline-4,1'-cyclopropane]-1-yl)pentanamide;N,N,2-tripropylpentan-1-amine is sourced from PubChem (CID 177356197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).