[1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium

C29H47F2N8O+ — CID 154690115

IUPAC[1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium
SMILESCNC[N+]1([O-])CCC(NC2CCNCC2)=C(C(C)([NH3+])N2CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C29H46F2N8O/c1-29(32,25-18-39(40,19-33-2)13-9-26(25)35-22-7-10-34-11-8-22)38-12-5-6-20-14-23(21-16-36(3)37(4)17-21)24(28(30)31)15-27(20)38/h14-16,22,28,33-35H,5-13,17-19,32H2,1-4H3/p+1
InChIKeyLSXJBBKKEXDMKJ-UHFFFAOYSA-O
MW561.75 g/mol
LogP1.96
Rot. Bonds8

About [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium

[1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium (PubChem CID 154690115) has the molecular formula C29H47F2N8O+ and a molecular weight of 561.75 g/mol. Its IUPAC name is [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium.

Molecular Properties

Compound Name[1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium
PubChem CID154690115
Molecular FormulaC29H47F2N8O+
Molecular Weight561.75 g/mol
Exact Mass561.38
IUPAC Name[1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium
SMILESCNC[N+]1([O-])CCC(NC2CCNCC2)=C(C(C)([NH3+])N2CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C29H46F2N8O/c1-29(32,25-18-39(40,19-33-2)13-9-26(25)35-22-7-10-34-11-8-22)38-12-5-6-20-14-23(21-16-36(3)37(4)17-21)24(28(30)31)15-27(20)38/h14-16,22,28,33-35H,5-13,17-19,32H2,1-4H3/p+1
InChIKeyLSXJBBKKEXDMKJ-UHFFFAOYSA-O
XLogP1.96
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 51.96
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[1-[(2E)-2-[2-amino-1-(ethylamino)ethylidene]-1H-pyridin-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-N-methylprop-1-ene-1,3-diamine
CID 132181657
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
5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine
CID 154690132
[(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690214
5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690318
[[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
1-[5-[[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690320
5-[1-amino-1-[7-(difluoromethyl)-6-(1,2,4-trimethylpyrazolidin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine
CID 154690450
5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690530
5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690569
4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 163701522

Frequently Asked Questions

What is the IUPAC name of [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium?
The IUPAC name of [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium (CID 154690115) is [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium.
What is the SMILES notation for [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium?
The canonical SMILES for [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium is CNC[N+]1([O-])CCC(NC2CCNCC2)=C(C(C)([NH3+])N2CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1.
What is the InChIKey of [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium?
The InChIKey is LSXJBBKKEXDMKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H46F2N8O/c1-29(32,25-18-39(40,19-33-2)13-9-26(25)35-22-7-10-34-11-8-22)38-12-5-6-20-14-23(21-16-36(3)37(4)17-21)24(28(30)31)15-27(20)38/h14-16,22,28,33-35H,5-13,17-19,32H2,1-4H3/p+1.
What are the key properties of [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium?
[1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium has a molecular weight of 561.75 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium is sourced from PubChem (CID 154690115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).