1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile

C28H32N6O2 — CID 139398752

IUPAC1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cccnc3)c(C#N)cc21
InChIInChI=1S/C28H32N6O2/c1-19(35)33-11-6-26(32-23-7-12-36-13-8-23)25(18-33)28(30)34-10-3-5-20-14-24(21-4-2-9-31-17-21)22(16-29)15-27(20)34/h2,4,9,14-15,17,23,30,32H,3,5-8,10-13,18H2,1H3/b30-28+
InChIKeyBJOHDAZVVPMMTR-SJCQXOIGSA-N
MW484.60 g/mol
LogP3.63
Rot. Bonds4

About 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile

1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile (PubChem CID 139398752) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile.

Molecular Properties

Compound Name1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
PubChem CID139398752
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cccnc3)c(C#N)cc21
InChIInChI=1S/C28H32N6O2/c1-19(35)33-11-6-26(32-23-7-12-36-13-8-23)25(18-33)28(30)34-10-3-5-20-14-24(21-4-2-9-31-17-21)22(16-29)15-27(20)34/h2,4,9,14-15,17,23,30,32H,3,5-8,10-13,18H2,1H3/b30-28+
InChIKeyBJOHDAZVVPMMTR-SJCQXOIGSA-N
XLogP3.63
TPSA105.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 139398904
1-[5-[6-(5-chloropyridin-3-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398919
1-[5-[6-(3-chloropyridin-4-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398921
1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)pyridin-3-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145090319
N-[3-[6-(2-cyano-4-pyridinyl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-iminopropyl]-N-[3-(oxan-4-ylamino)but-3-enyl]acetamide
CID 145090843
1-[5-[7-(difluoromethyl)-6-(2-methylpyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091374
1-[5-[7-(difluoromethyl)-6-[6-(methylamino)pyridin-3-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145105824
5-[7-(difluoromethyl)-6-(2-methoxypyrimidin-5-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 147854849
N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide
CID 174184259
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
1-[5-[7-(difluoromethyl)-6-(6-propan-2-yl-3-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 178986031
4-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carbonitrile
CID 147161998

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?
The IUPAC name of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile (CID 139398752) is 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile.
What is the SMILES notation for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?
The canonical SMILES for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cccnc3)c(C#N)cc21.
What is the InChIKey of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?
The InChIKey is BJOHDAZVVPMMTR-SJCQXOIGSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-19(35)33-11-6-26(32-23-7-12-36-13-8-23)25(18-33)28(30)34-10-3-5-20-14-24(21-4-2-9-31-17-21)22(16-29)15-27(20)34/h2,4,9,14-15,17,23,30,32H,3,5-8,10-13,18H2,1H3/b30-28+.
What are the key properties of 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile?
1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile has a molecular weight of 484.60 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyridin-3-yl-3,4-dihydro-2H-quinoline-7-carbonitrile is sourced from PubChem (CID 139398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).