1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C24H30N6O2 — CID 137161579

IUPAC1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cc(C)[nH]n3)ccc21
InChIInChI=1S/C24H30N6O2/c1-15-10-22(28-27-15)17-5-6-23-18(11-17)4-3-8-30(23)24(25)20-12-29(16(2)31)9-7-21(20)26-19-13-32-14-19/h5-6,10-11,19,25-26H,3-4,7-9,12-14H2,1-2H3,(H,27,28)/b25-24+
InChIKeyPPSRQIJXRXBSIM-OCOZRVBESA-N
MW434.54 g/mol
LogP2.61
Rot. Bonds4

About 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 137161579) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID137161579
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cc(C)[nH]n3)ccc21
InChIInChI=1S/C24H30N6O2/c1-15-10-22(28-27-15)17-5-6-23-18(11-17)4-3-8-30(23)24(25)20-12-29(16(2)31)9-7-21(20)26-19-13-32-14-19/h5-6,10-11,19,25-26H,3-4,7-9,12-14H2,1-2H3,(H,27,28)/b25-24+
InChIKeyPPSRQIJXRXBSIM-OCOZRVBESA-N
XLogP2.61
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.61
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'}

Analyze 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[5-[6-[1-(difluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398677
1-[5-[7-fluoro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145090837
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-[6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145092369
1-[(2S,4R)-4-(3-fluoro-4-methylanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 157326356
1-[5-[6-[1-methyl-3-(1,2,2-trifluoroethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162575716
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52936107
N-[(1S,2S)-1-acetyl-1,2-dimethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-ium-4-yl]-N-ethylcarbamate
CID 68162425
propan-2-yl N-[1-acetyl-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75965707
1-methylethyl [(cis)-1-acetyl-2-methyl-6-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydro-4-quinolinyl]carbamate
CID 86669253
1-[3-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373358
1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 135141497

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 137161579) is 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cc(C)[nH]n3)ccc21.
What is the InChIKey of 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is PPSRQIJXRXBSIM-OCOZRVBESA-N. The full InChI is InChI=1S/C24H30N6O2/c1-15-10-22(28-27-15)17-5-6-23-18(11-17)4-3-8-30(23)24(25)20-12-29(16(2)31)9-7-21(20)26-19-13-32-14-19/h5-6,10-11,19,25-26H,3-4,7-9,12-14H2,1-2H3,(H,27,28)/b25-24+.
What are the key properties of 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 434.54 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 137161579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).