[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone

C25H31FN4O2 — CID 122615024

IUPAC[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone
SMILESCOC1CCN(c2ccc(C(=O)N3CCC(N4CCc5cc(F)ccc5C4)CC3)cn2)C1
InChIInChI=1S/C25H31FN4O2/c1-32-23-9-13-30(17-23)24-5-3-19(15-27-24)25(31)28-11-7-22(8-12-28)29-10-6-18-14-21(26)4-2-20(18)16-29/h2-5,14-15,22-23H,6-13,16-17H2,1H3
InChIKeyWZBKDSQTJLKAOF-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.11
Rot. Bonds4

About [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone

[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone (PubChem CID 122615024) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone
PubChem CID122615024
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone
SMILESCOC1CCN(c2ccc(C(=O)N3CCC(N4CCc5cc(F)ccc5C4)CC3)cn2)C1
InChIInChI=1S/C25H31FN4O2/c1-32-23-9-13-30(17-23)24-5-3-19(15-27-24)25(31)28-11-7-22(8-12-28)29-10-6-18-14-21(26)4-2-20(18)16-29/h2-5,14-15,22-23H,6-13,16-17H2,1H3
InChIKeyWZBKDSQTJLKAOF-UHFFFAOYSA-N
XLogP3.11
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone with MolForge

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methylpyridin-2-yl)nicotinamide
CID 49800159
2-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
CID 44582113
3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-fluorophenyl)quinazolin-4-one
CID 137635705
ethyl (3-benzyl-2,4-dioxo-3,4-dihydropyrido[2,3-d]pyrimidin-1(2H)-yl)acetate
CID 20879673
[4-(4-Fluorophenyl)piperazin-1-yl]-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 16031226
2-[3-(4-Pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 44582461
1-(5-Carbamoylpyridin-2-yl)pyrrolidin-3-yl 4-isopropylpiperazine-1-carboxylate
CID 86730054
[1-(5-Carbamoyl-2-pyridinyl)piperidin-4-yl] 4-(1-methoxypropan-2-yl)piperazine-1-carboxylate
CID 89487682
6-[5-[2-methoxyethyl(methyl)carbamoyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 117667229
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-4-carboxamide
CID 117685714
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-4-carboxamide
CID 117685839
[4-(3,4-Dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]{6-[2-(trifluoromethyl)morpholin-4-yl]pyridin-3-yl}methanone
CID 118183056

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone?
The IUPAC name of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone (CID 122615024) is [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone is COC1CCN(c2ccc(C(=O)N3CCC(N4CCc5cc(F)ccc5C4)CC3)cn2)C1.
What is the InChIKey of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone?
The InChIKey is WZBKDSQTJLKAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-32-23-9-13-30(17-23)24-5-3-19(15-27-24)25(31)28-11-7-22(8-12-28)29-10-6-18-14-21(26)4-2-20(18)16-29/h2-5,14-15,22-23H,6-13,16-17H2,1H3.
What are the key properties of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone?
[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone has a molecular weight of 438.55 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-(3-methoxypyrrolidin-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 122615024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).