[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

C30H45F2N6O+ — CID 154690085

IUPAC[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
SMILESCNCC(C)(C=[NH2+])c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCNCC3)C1C)CCC2
InChIInChI=1S/C30H44F2N6O/c1-19-28(24-16-36(20(2)39)13-9-26(24)38(19)22-7-10-35-11-8-22)37-12-5-6-21-14-25(30(3,17-33)18-34-4)23(29(31)32)15-27(21)37/h14-15,17,19,22,28-29,33-35H,5-13,16,18H2,1-4H3/p+1
InChIKeySTRZKOBQYBTMPP-UHFFFAOYSA-O
MW543.73 g/mol
LogP2.01
Rot. Bonds7

About [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

[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 (PubChem CID 154690085) has the molecular formula C30H45F2N6O+ and a molecular weight of 543.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154690085
Molecular FormulaC30H45F2N6O+
Molecular Weight543.73 g/mol
Exact Mass543.36
IUPAC Name[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
SMILESCNCC(C)(C=[NH2+])c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCNCC3)C1C)CCC2
InChIInChI=1S/C30H44F2N6O/c1-19-28(24-16-36(20(2)39)13-9-26(24)38(19)22-7-10-35-11-8-22)37-12-5-6-21-14-25(30(3,17-33)18-34-4)23(29(31)32)15-27(21)37/h14-15,17,19,22,28-29,33-35H,5-13,16,18H2,1-4H3/p+1
InChIKeySTRZKOBQYBTMPP-UHFFFAOYSA-O
XLogP2.01
TPSA76.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

US10696655, Example 81
CID 138655492
N-[1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 57814083
3-[4-(4-Tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
CID 90831299
2,2,2-trifluoro-1-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 118396249
2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 118396251
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
CID 144067518
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
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNCC(C)(C=[NH2+])c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCNCC3)C1C)CCC2.
What is the InChIKey of [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?
The InChIKey is STRZKOBQYBTMPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H44F2N6O/c1-19-28(24-16-36(20(2)39)13-9-26(24)38(19)22-7-10-35-11-8-22)37-12-5-6-21-14-25(30(3,17-33)18-34-4)23(29(31)32)15-27(21)37/h14-15,17,19,22,28-29,33-35H,5-13,16,18H2,1-4H3/p+1.
What are the key properties of [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?
[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 has a molecular weight of 543.73 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154690085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).