[2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium

C28H46F2N7O+ — CID 154690150

IUPAC[2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium
SMILESCNCC(C)(C=[NH2+])c1cc2c(cc1C(F)F)N(C(N)C1CN(C(C)=O)CCC1NC1CCNCC1)CCC2
InChIInChI=1S/C28H45F2N7O/c1-18(38)36-12-8-24(35-20-6-9-34-10-7-20)22(15-36)27(32)37-11-4-5-19-13-23(28(2,16-31)17-33-3)21(26(29)30)14-25(19)37/h13-14,16,20,22,24,26-27,31,33-35H,4-12,15,17,32H2,1-3H3/p+1
InChIKeyTWYVJAVUSLQYME-UHFFFAOYSA-O
MW534.72 g/mol
LogP0.55
Rot. Bonds9

About [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium

[2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium (PubChem CID 154690150) has the molecular formula C28H46F2N7O+ and a molecular weight of 534.72 g/mol. Its IUPAC name is [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium.

Molecular Properties

Compound Name[2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium
PubChem CID154690150
Molecular FormulaC28H46F2N7O+
Molecular Weight534.72 g/mol
Exact Mass534.37
IUPAC Name[2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium
SMILESCNCC(C)(C=[NH2+])c1cc2c(cc1C(F)F)N(C(N)C1CN(C(C)=O)CCC1NC1CCNCC1)CCC2
InChIInChI=1S/C28H45F2N7O/c1-18(38)36-12-8-24(35-20-6-9-34-10-7-20)22(15-36)27(32)37-11-4-5-19-13-23(28(2,16-31)17-33-3)21(26(29)30)14-25(19)37/h13-14,16,20,22,24,26-27,31,33-35H,4-12,15,17,32H2,1-3H3/p+1
InChIKeyTWYVJAVUSLQYME-UHFFFAOYSA-O
XLogP0.55
TPSA111.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium with MolForge

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Related Compounds

4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide
CID 71193325
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091286
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
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 [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium?
The IUPAC name of [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium (CID 154690150) is [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium.
What is the SMILES notation for [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium?
The canonical SMILES for [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium is CNCC(C)(C=[NH2+])c1cc2c(cc1C(F)F)N(C(N)C1CN(C(C)=O)CCC1NC1CCNCC1)CCC2.
What is the InChIKey of [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium?
The InChIKey is TWYVJAVUSLQYME-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H45F2N7O/c1-18(38)36-12-8-24(35-20-6-9-34-10-7-20)22(15-36)27(32)37-11-4-5-19-13-23(28(2,16-31)17-33-3)21(26(29)30)14-25(19)37/h13-14,16,20,22,24,26-27,31,33-35H,4-12,15,17,32H2,1-3H3/p+1.
What are the key properties of [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium?
[2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium has a molecular weight of 534.72 g/mol, XLogP of 0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium is sourced from PubChem (CID 154690150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).