3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone

C29H35N5O — CID 129457690

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1[C@H]1CCN(Cc2ccccc2N2CCCCC2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C29H35N5O/c35-29(34-17-13-22-8-2-3-9-23(22)21-34)26-18-30-31-28(26)25-12-16-32(20-25)19-24-10-4-5-11-27(24)33-14-6-1-7-15-33/h2-5,8-11,18,25H,1,6-7,12-17,19-21H2,(H,30,31)/t25-/m0/s1
InChIKeyQKYHMZILXDHCHU-VWLOTQADSA-N
MW469.63 g/mol
LogP4.59
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 129457690) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
PubChem CID129457690
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1[C@H]1CCN(Cc2ccccc2N2CCCCC2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C29H35N5O/c35-29(34-17-13-22-8-2-3-9-23(22)21-34)26-18-30-31-28(26)25-12-16-32(20-25)19-24-10-4-5-11-27(24)33-14-6-1-7-15-33/h2-5,8-11,18,25H,1,6-7,12-17,19-21H2,(H,30,31)/t25-/m0/s1
InChIKeyQKYHMZILXDHCHU-VWLOTQADSA-N
XLogP4.59
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone with MolForge

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Launch Full Analysis

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
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
azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110083021
5-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110259464
4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 91775235
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]ethanone
CID 27101948
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 92584451
(5-cyclohexyl-1H-pyrazol-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70762215
3,4-dihydro-1H-isoquinolin-2-yl-(5-piperidin-1-ylpyrazin-2-yl)methanone
CID 109274481
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 1400992
morpholin-4-yl-[5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110082993

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of 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) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1[C@H]1CCN(Cc2ccccc2N2CCCCC2)C1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is QKYHMZILXDHCHU-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N5O/c35-29(34-17-13-22-8-2-3-9-23(22)21-34)26-18-30-31-28(26)25-12-16-32(20-25)19-24-10-4-5-11-27(24)33-14-6-1-7-15-33/h2-5,8-11,18,25H,1,6-7,12-17,19-21H2,(H,30,31)/t25-/m0/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 469.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 129457690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).