1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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 — IUPAC name, SMILES, InChIKey & properties

Name: 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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 (PubChem CID 158181213) has the molecular formula C52H64N12O6 and a molecular weight of 953.16 g/mol. Its IUPAC name is 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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.

Molecular Properties

Compound Name	1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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
PubChem CID	158181213
Molecular Formula	C52H64N12O6
Molecular Weight	953.16 g/mol
Exact Mass	952.51
IUPAC Name	1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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
SMILES	CC(=O)N1CCc2c(c(N3CC[C@@H](CO)c4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.CC(=O)N1CCc2c(c(N3CC[C@H](CO)c4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChI	InChI=1S/2C26H32N6O3/c21-17(34)30-8-6-25-23(14-30)26(28-32(25)21-7-10-35-16-21)31-9-5-19(15-33)22-11-18(3-4-24(22)31)20-12-27-29(2)13-20/h23-4,11-13,19,21,33H,5-10,14-16H2,1-2H3/t19-,21+;19-,21-/m10/s1
InChIKey	FYPQMHPLJKISIR-ZQNVYWOASA-N
XLogP	5.53
TPSA	177.30 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	8
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.16
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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?

The IUPAC name of 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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 (CID 158181213) is 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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.

What is the SMILES notation for 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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?

The canonical SMILES for 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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 is CC(=O)N1CCc2c(c(N3CC[C@@H](CO)c4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.CC(=O)N1CCc2c(c(N3CC[C@H](CO)c4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.

What is the InChIKey of 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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?

The InChIKey is FYPQMHPLJKISIR-ZQNVYWOASA-N. The full InChI is InChI=1S/2C26H32N6O3/c2*1-17(34)30-8-6-25-23(14-30)26(28-32(25)21-7-10-35-16-21)31-9-5-19(15-33)22-11-18(3-4-24(22)31)20-12-27-29(2)13-20/h2*3-4,11-13,19,21,33H,5-10,14-16H2,1-2H3/t19-,21+;19-,21-/m10/s1.

What are the key properties of 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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?

Where does this data come from?

All data for 1-[3-[(4S)-4-(hydroxymethyl)-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-[(4R)-4-(hydroxymethyl)-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 is sourced from PubChem (CID 158181213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).