[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone

C24H32N4O2 — CID 118173877

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone
SMILESCC[C@@H](CO)Nc1ccc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1
InChIInChI=1S/C24H32N4O2/c1-2-21(17-29)26-23-8-7-19(15-25-23)24(30)27-13-10-22(11-14-27)28-12-9-18-5-3-4-6-20(18)16-28/h3-8,15,21-22,29H,2,9-14,16-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyQFYOLZVPOLGNLX-NRFANRHFSA-N
MW408.55 g/mol
LogP2.93
Rot. Bonds6

About [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone

[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118173877) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone
PubChem CID118173877
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone
SMILESCC[C@@H](CO)Nc1ccc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1
InChIInChI=1S/C24H32N4O2/c1-2-21(17-29)26-23-8-7-19(15-25-23)24(30)27-13-10-22(11-14-27)28-12-9-18-5-3-4-6-20(18)16-28/h3-8,15,21-22,29H,2,9-14,16-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyQFYOLZVPOLGNLX-NRFANRHFSA-N
XLogP2.93
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone (CID 118173877) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone is CC[C@@H](CO)Nc1ccc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is QFYOLZVPOLGNLX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-2-21(17-29)26-23-8-7-19(15-25-23)24(30)27-13-10-22(11-14-27)28-12-9-18-5-3-4-6-20(18)16-28/h3-8,15,21-22,29H,2,9-14,16-17H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 408.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[[(2S)-1-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 118173877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).