[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium

C28H42F2N7O+ — CID 154690319

IUPAC[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH2+]C)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C28H41F2N7O/c1-18(38)36-12-8-25(35-21-6-9-34-10-7-21)24(17-36)28(33-3)37-11-4-5-19-13-22(20(15-31)16-32-2)23(27(29)30)14-26(19)37/h13-16,21,27-28,33-35H,4-12,17,31H2,1-3H3/p+1/b20-15+,32-16+
InChIKeyTWOSYVQWLHQYAD-RJRLCWKDSA-O
MW530.69 g/mol
LogP1.74
Rot. Bonds8

About [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium

[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium (PubChem CID 154690319) has the molecular formula C28H42F2N7O+ and a molecular weight of 530.69 g/mol. Its IUPAC name is [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium
PubChem CID154690319
Molecular FormulaC28H42F2N7O+
Molecular Weight530.69 g/mol
Exact Mass530.34
IUPAC Name[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH2+]C)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C28H41F2N7O/c1-18(38)36-12-8-25(35-21-6-9-34-10-7-21)24(17-36)28(33-3)37-11-4-5-19-13-22(20(15-31)16-32-2)23(27(29)30)14-26(19)37/h13-16,21,27-28,33-35H,4-12,17,31H2,1-3H3/p+1/b20-15+,32-16+
InChIKeyTWOSYVQWLHQYAD-RJRLCWKDSA-O
XLogP1.74
TPSA102.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 162618080
1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 162618020
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
CID 176664583
3-[5-[[8-[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-8-oxooctyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 154690218
[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281
1-[5-[[7-(difluoromethyl)-6-[1-imino-2-methyl-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162618078
5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162617959
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176985235
7-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 162606770
1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176984528
2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 176983031
(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
CID 177190847

Frequently Asked Questions

What is the IUPAC name of [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium?
The IUPAC name of [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium (CID 154690319) is [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium.
What is the SMILES notation for [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium?
The canonical SMILES for [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH2+]C)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2.
What is the InChIKey of [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium?
The InChIKey is TWOSYVQWLHQYAD-RJRLCWKDSA-O. The full InChI is InChI=1S/C28H41F2N7O/c1-18(38)36-12-8-25(35-21-6-9-34-10-7-21)24(17-36)28(33-3)37-11-4-5-19-13-22(20(15-31)16-32-2)23(27(29)30)14-26(19)37/h13-16,21,27-28,33-35H,4-12,17,31H2,1-3H3/p+1/b20-15+,32-16+.
What are the key properties of [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium?
[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium has a molecular weight of 530.69 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium is sourced from PubChem (CID 154690319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).