(4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile

C27H31N7O2 — CID 121373315

About (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile

(4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile (PubChem CID 121373315) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile.

Molecular Properties

• Compound Name: (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile
• PubChem CID: 121373315
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile
• SMILES: CC(=O)N1CCc2c(c(N3CC[C@H](C)c4cc(-c5cnn(C)c5)c(C#N)cc43)nn2[C@H]2CCOC2)C1
• InChI: InChI=1S/C27H31N7O2/c1-17-4-8-33(26-10-19(12-28)23(11-22(17)26)20-13-29-31(3)14-20)27-24-15-32(18(2)35)7-5-25(24)34(30-27)21-6-9-36-16-21/h10-11,13-14,17,21H,4-9,15-16H2,1-3H3/t17-,21-/m0/s1
• InChIKey: IQPPIIYCGXUVMS-UWJYYQICSA-N
• XLogP: 3.67
• TPSA: 92.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

The IUPAC name of (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile (CID 121373315) is (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile.

What is the SMILES notation for (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

The canonical SMILES for (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile is CC(=O)N1CCc2c(c(N3CC[C@H](C)c4cc(-c5cnn(C)c5)c(C#N)cc43)nn2[C@H]2CCOC2)C1.

What is the InChIKey of (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

The InChIKey is IQPPIIYCGXUVMS-UWJYYQICSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-17-4-8-33(26-10-19(12-28)23(11-22(17)26)20-13-29-31(3)14-20)27-24-15-32(18(2)35)7-5-25(24)34(30-27)21-6-9-36-16-21/h10-11,13-14,17,21H,4-9,15-16H2,1-3H3/t17-,21-/m0/s1.

What are the key properties of (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile?

(4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[5-acetyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile is sourced from PubChem (CID 121373315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).