[[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium

C30H45F2N8O+ — CID 154690346

IUPAC[[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH3+])C1=C(NC3CCN(C4CNC4)CC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C30H44F2N8O/c1-19(41)39-11-7-27(37-22-5-9-38(10-6-22)23-16-36-17-23)26(18-39)30(34)40-8-3-4-20-12-24(21(14-33)15-35-2)25(29(31)32)13-28(20)40/h12-15,22-23,29-30,36-37H,3-11,16-18,33-34H2,1-2H3/p+1/b21-14+,35-15+
InChIKeyQFBIJMSUEQCTCD-RIDMBAEUSA-O
MW571.74 g/mol
LogP1.48
Rot. Bonds8

About [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium

[[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium (PubChem CID 154690346) has the molecular formula C30H45F2N8O+ and a molecular weight of 571.74 g/mol. Its IUPAC name is [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium.

Molecular Properties

Compound Name[[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium
PubChem CID154690346
Molecular FormulaC30H45F2N8O+
Molecular Weight571.74 g/mol
Exact Mass571.37
IUPAC Name[[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH3+])C1=C(NC3CCN(C4CNC4)CC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C30H44F2N8O/c1-19(41)39-11-7-27(37-22-5-9-38(10-6-22)23-16-36-17-23)26(18-39)30(34)40-8-3-4-20-12-24(21(14-33)15-35-2)25(29(31)32)13-28(20)40/h12-15,22-23,29-30,36-37H,3-11,16-18,33-34H2,1-2H3/p+1/b21-14+,35-15+
InChIKeyQFBIJMSUEQCTCD-RIDMBAEUSA-O
XLogP1.48
TPSA116.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium with MolForge

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Related Compounds

US10696655, Example 81
CID 138655492
1-[4-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091949
5-[7-(difluoromethyl)-6-[(Z)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145092099
1-[5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690018
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
CID 154690036
5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690075
[2-[1-(5-acetyl-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-3-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium
CID 154690085
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690090
[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
CID 154690092
1-[3-[6-[(Z)-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 154690094
N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide
CID 154690095
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690122

Frequently Asked Questions

What is the IUPAC name of [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium?
The IUPAC name of [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium (CID 154690346) is [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium.
What is the SMILES notation for [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium?
The canonical SMILES for [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C([NH3+])C1=C(NC3CCN(C4CNC4)CC3)CCN(C(C)=O)C1)CCC2.
What is the InChIKey of [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium?
The InChIKey is QFBIJMSUEQCTCD-RIDMBAEUSA-O. The full InChI is InChI=1S/C30H44F2N8O/c1-19(41)39-11-7-27(37-22-5-9-38(10-6-22)23-16-36-17-23)26(18-39)30(34)40-8-3-4-20-12-24(21(14-33)15-35-2)25(29(31)32)13-28(20)40/h12-15,22-23,29-30,36-37H,3-11,16-18,33-34H2,1-2H3/p+1/b21-14+,35-15+.
What are the key properties of [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium?
[[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium has a molecular weight of 571.74 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-acetyl-4-[[1-(azetidin-3-yl)piperidin-4-yl]amino]-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]azanium is sourced from PubChem (CID 154690346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).