1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

C26H35N5O2 — CID 92583937

IUPAC1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1CC(=O)N1CCC(c2[nH]ncc2C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N5O2/c1-19-6-4-5-12-30(19)18-24(32)29-13-10-21(11-14-29)25-23(16-27-28-25)26(33)31-15-9-20-7-2-3-8-22(20)17-31/h2-3,7-8,16,19,21H,4-6,9-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeySXQYMWQNDVQMBK-LJQANCHMSA-N
MW449.60 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 92583937) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID92583937
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1CC(=O)N1CCC(c2[nH]ncc2C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C26H35N5O2/c1-19-6-4-5-12-30(19)18-24(32)29-13-10-21(11-14-29)25-23(16-27-28-25)26(33)31-15-9-20-7-2-3-8-22(20)17-31/h2-3,7-8,16,19,21H,4-6,9-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1
InChIKeySXQYMWQNDVQMBK-LJQANCHMSA-N
XLogP3.19
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 92576224
(5-cyclohexyl-1H-pyrazol-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 70732469
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 129457690
1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 124987050
1-[4-[4-(2,6-dimethylpiperidine-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 110084449
1-[4-[4-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 124959143
1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 124959144
(5-cyclohexyl-1H-pyrazol-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70762215
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111106760
1-[4-[4-(2,6-dimethylpiperidine-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110084472
1-[4-[4-(2,6-dimethylpiperidine-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110084471
1-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 92583939

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 92583937) is 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCCN1CC(=O)N1CCC(c2[nH]ncc2C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is SXQYMWQNDVQMBK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19-6-4-5-12-30(19)18-24(32)29-13-10-21(11-14-29)25-23(16-27-28-25)26(33)31-15-9-20-7-2-3-8-22(20)17-31/h2-3,7-8,16,19,21H,4-6,9-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1.
What are the key properties of 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 449.60 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 92583937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).