3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone

C29H29N5O2 — CID 20892854

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C29H29N5O2/c35-28(33-18-14-22-9-4-5-10-23(22)20-33)24-11-8-17-32(21-24)29(36)26-19-30-34(25-12-2-1-3-13-25)27(26)31-15-6-7-16-31/h1-7,9-10,12-13,15-16,19,24H,8,11,14,17-18,20-21H2
InChIKeyAOOZLZUZVDLJNC-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.10
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone (PubChem CID 20892854) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
PubChem CID20892854
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C29H29N5O2/c35-28(33-18-14-22-9-4-5-10-23(22)20-33)24-11-8-17-32(21-24)29(36)26-19-30-34(25-12-2-1-3-13-25)27(26)31-15-6-7-16-31/h1-7,9-10,12-13,15-16,19,24H,8,11,14,17-18,20-21H2
InChIKeyAOOZLZUZVDLJNC-UHFFFAOYSA-N
XLogP4.10
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92668617
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
(3,5-dimethylpiperidin-1-yl)-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 20892795
(3S)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92668626
N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 20892874
(3R)-N-(4-ethylphenyl)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 92668645
N-cycloheptyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 20915402
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 32615042
3,4-dihydro-1H-isoquinolin-2-yl-[1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 46515588
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92707464

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone (CID 20892854) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone is O=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The InChIKey is AOOZLZUZVDLJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c35-28(33-18-14-22-9-4-5-10-23(22)20-33)24-11-8-17-32(21-24)29(36)26-19-30-34(25-12-2-1-3-13-25)27(26)31-15-6-7-16-31/h1-7,9-10,12-13,15-16,19,24H,8,11,14,17-18,20-21H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone has a molecular weight of 479.58 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 20892854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).