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

C22H28F2N6O — CID 145091949

IUPAC1-[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
SMILES[H]/N=C(\C1=C(N)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C22H28F2N6O/c1-13(31)29-7-5-19(26)18(12-29)22(27)30-6-3-4-14-8-16(15(10-25)11-28-2)17(21(23)24)9-20(14)30/h8-11,21,27H,3-7,12,25-26H2,1-2H3/b15-10+,27-22+,28-11+
InChIKeyQWQZYCJRUDPTJK-GUOBOGPSSA-N
MW430.50 g/mol
LogP2.82
Rot. Bonds4

About 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

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 (PubChem CID 145091949) has the molecular formula C22H28F2N6O and a molecular weight of 430.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID145091949
Molecular FormulaC22H28F2N6O
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Name1-[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
SMILES[H]/N=C(\C1=C(N)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C22H28F2N6O/c1-13(31)29-7-5-19(26)18(12-29)22(27)30-6-3-4-14-8-16(15(10-25)11-28-2)17(21(23)24)9-20(14)30/h8-11,21,27H,3-7,12,25-26H2,1-2H3/b15-10+,27-22+,28-11+
InChIKeyQWQZYCJRUDPTJK-GUOBOGPSSA-N
XLogP2.82
TPSA111.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.82
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-3-[2-methyl-5-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-2-one
CID 68318921
N-[6-ethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 123549965
(Z)-2-[7-(difluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-3-methyliminoprop-1-en-1-amine
CID 132181678
1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398602
5-[7-(difluoromethyl)-6-(1-methyl-2-oxopyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090836
1-[5-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091849
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C1=C(N)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is QWQZYCJRUDPTJK-GUOBOGPSSA-N. The full InChI is InChI=1S/C22H28F2N6O/c1-13(31)29-7-5-19(26)18(12-29)22(27)30-6-3-4-14-8-16(15(10-25)11-28-2)17(21(23)24)9-20(14)30/h8-11,21,27H,3-7,12,25-26H2,1-2H3/b15-10+,27-22+,28-11+.
What are the key properties of 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?
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 has a molecular weight of 430.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145091949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).