1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C37H50F2N8O2 — CID 176983122

IUPAC1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(N4CCC(N5CCNCC5)CC4)nc3)c(C(F)F)cc21
InChIInChI=1S/C37H50F2N8O2/c1-25(48)46-16-8-33(43-28-9-19-49-20-10-28)32(24-46)37(40)47-13-2-3-26-21-30(31(36(38)39)22-34(26)47)27-4-5-35(42-23-27)45-14-6-29(7-15-45)44-17-11-41-12-18-44/h4-5,21-23,28-29,36,40-41,43H,2-3,6-20,24H2,1H3/b40-37+
InChIKeyNTZBZDHCRHUQMM-UKRDSVFVSA-N
MW676.86 g/mol
LogP4.56
Rot. Bonds7

About 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 176983122) has the molecular formula C37H50F2N8O2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID176983122
Molecular FormulaC37H50F2N8O2
Molecular Weight676.86 g/mol
Exact Mass676.40
IUPAC Name1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(N4CCC(N5CCNCC5)CC4)nc3)c(C(F)F)cc21
InChIInChI=1S/C37H50F2N8O2/c1-25(48)46-16-8-33(43-28-9-19-49-20-10-28)32(24-46)37(40)47-13-2-3-26-21-30(31(36(38)39)22-34(26)47)27-4-5-35(42-23-27)45-14-6-29(7-15-45)44-17-11-41-12-18-44/h4-5,21-23,28-29,36,40-41,43H,2-3,6-20,24H2,1H3/b40-37+
InChIKeyNTZBZDHCRHUQMM-UKRDSVFVSA-N
XLogP4.56
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.86
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
CID 132517142
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
CID 77935384
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118797736
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propylpiperidin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 77935837
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
CID 118797738
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-(6-piperazin-1-yl-3-pyridinyl)benzamide
CID 118797744
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118797745
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 118797746
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 118797747
N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162647426
5-ethyl-8-(4-methylpiperazin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162657129
5-benzyl-N-[5-(2,4-dimethylphenyl)-2-pyridinyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162672574

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 176983122) is 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(N4CCC(N5CCNCC5)CC4)nc3)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NTZBZDHCRHUQMM-UKRDSVFVSA-N. The full InChI is InChI=1S/C37H50F2N8O2/c1-25(48)46-16-8-33(43-28-9-19-49-20-10-28)32(24-46)37(40)47-13-2-3-26-21-30(31(36(38)39)22-34(26)47)27-4-5-35(42-23-27)45-14-6-29(7-15-45)44-17-11-41-12-18-44/h4-5,21-23,28-29,36,40-41,43H,2-3,6-20,24H2,1H3/b40-37+.
What are the key properties of 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 676.86 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(difluoromethyl)-6-[6-(4-piperazin-1-ylpiperidin-1-yl)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 176983122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).