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2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide

C30H36ClN5O5 — CID 159434820

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)ccn2)CC1
InChIInChI=1S/C30H36ClN5O5/c1-20(37)36-10-5-21(6-11-36)12-24-13-22(4-8-33-24)30(39)34-14-25(38)17-35-9-7-27-23(16-35)2-3-28(29(27)31)40-18-26-15-32-19-41-26/h2-4,8,13,15,19,21,25,38H,5-7,9-12,14,16-18H2,1H3,(H,34,39)/t25-/m0/s1
InChIKeyLRLFWERECGBXFH-VWLOTQADSA-N
MW582.10 g/mol
LogP3.25
Rot. Bonds10

About 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (PubChem CID 159434820) has the molecular formula C30H36ClN5O5 and a molecular weight of 582.10 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
PubChem CID159434820
Molecular FormulaC30H36ClN5O5
Molecular Weight582.10 g/mol
Exact Mass581.24
IUPAC Name2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)ccn2)CC1
InChIInChI=1S/C30H36ClN5O5/c1-20(37)36-10-5-21(6-11-36)12-24-13-22(4-8-33-24)30(39)34-14-25(38)17-35-9-7-27-23(16-35)2-3-28(29(27)31)40-18-26-15-32-19-41-26/h2-4,8,13,15,19,21,25,38H,5-7,9-12,14,16-18H2,1H3,(H,34,39)/t25-/m0/s1
InChIKeyLRLFWERECGBXFH-VWLOTQADSA-N
XLogP3.25
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.10
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (CID 159434820) is 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)ccn2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?
The InChIKey is LRLFWERECGBXFH-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36ClN5O5/c1-20(37)36-10-5-21(6-11-36)12-24-13-22(4-8-33-24)30(39)34-14-25(38)17-35-9-7-27-23(16-35)2-3-28(29(27)31)40-18-26-15-32-19-41-26/h2-4,8,13,15,19,21,25,38H,5-7,9-12,14,16-18H2,1H3,(H,34,39)/t25-/m0/s1.
What are the key properties of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?
2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide has a molecular weight of 582.10 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is sourced from PubChem (CID 159434820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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