[1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium

C27H34N5O3+ — CID 145090750

IUPAC[1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium
SMILES[H]/N=C(\C1=C([NH2+][C@H]2CCOC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(OC)c3)ccc21
InChIInChI=1S/C27H33N5O3/c1-18(33)31-12-8-24(30-22-9-13-35-17-22)23(16-31)27(28)32-11-3-4-21-14-19(5-6-25(21)32)20-7-10-29-26(15-20)34-2/h5-7,10,14-15,22,28,30H,3-4,8-9,11-13,16-17H2,1-2H3/p+1/b28-27+/t22-/m0/s1
InChIKeyVKMJLWMODDOKOI-XJPNONJMSA-O
MW476.60 g/mol
LogP2.35
Rot. Bonds5

About [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium

[1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium (PubChem CID 145090750) has the molecular formula C27H34N5O3+ and a molecular weight of 476.60 g/mol. Its IUPAC name is [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium.

Molecular Properties

Compound Name[1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium
PubChem CID145090750
Molecular FormulaC27H34N5O3+
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name[1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium
SMILES[H]/N=C(\C1=C([NH2+][C@H]2CCOC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(OC)c3)ccc21
InChIInChI=1S/C27H33N5O3/c1-18(33)31-12-8-24(30-22-9-13-35-17-22)23(16-31)27(28)32-11-3-4-21-14-19(5-6-25(21)32)20-7-10-29-26(15-20)34-2/h5-7,10,14-15,22,28,30H,3-4,8-9,11-13,16-17H2,1-2H3/p+1/b28-27+/t22-/m0/s1
InChIKeyVKMJLWMODDOKOI-XJPNONJMSA-O
XLogP2.35
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.35
H-Bond Donors ≤ 52
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'}

Analyze [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium with MolForge

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Related Compounds

[1-acetyl-5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium
CID 145091881
benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145090308
5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 139398769
5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090327
1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091833
1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398898
1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 176986009
1-[3-[(3S)-3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[(3R)-3-(2,2-difluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 158465006
1-[5-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091155
1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 147225706
1-[5-[7-(difluoromethoxy)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398774
1-[1-acetyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-5-carbonitrile
CID 145091853

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium?
The IUPAC name of [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium (CID 145090750) is [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium.
What is the SMILES notation for [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium?
The canonical SMILES for [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium is [H]/N=C(\C1=C([NH2+][C@H]2CCOC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccnc(OC)c3)ccc21.
What is the InChIKey of [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium?
The InChIKey is VKMJLWMODDOKOI-XJPNONJMSA-O. The full InChI is InChI=1S/C27H33N5O3/c1-18(33)31-12-8-24(30-22-9-13-35-17-22)23(16-31)27(28)32-11-3-4-21-14-19(5-6-25(21)32)20-7-10-29-26(15-20)34-2/h5-7,10,14-15,22,28,30H,3-4,8-9,11-13,16-17H2,1-2H3/p+1/b28-27+/t22-/m0/s1.
What are the key properties of [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium?
[1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium has a molecular weight of 476.60 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-5-[6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium is sourced from PubChem (CID 145090750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).