N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide

C22H29N3O3 — CID 167618590

IUPACN-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide
SMILESC=C(CNC(=O)c1nc(CN2CCCCC2)c2cc(C)ccc2c1O)OCC
InChIInChI=1S/C22H29N3O3/c1-4-28-16(3)13-23-22(27)20-21(26)17-9-8-15(2)12-18(17)19(24-20)14-25-10-6-5-7-11-25/h8-9,12,26H,3-7,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyADVZSTJJHNKIPW-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.51
Rot. Bonds7

About N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide

N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide (PubChem CID 167618590) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide
PubChem CID167618590
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide
SMILESC=C(CNC(=O)c1nc(CN2CCCCC2)c2cc(C)ccc2c1O)OCC
InChIInChI=1S/C22H29N3O3/c1-4-28-16(3)13-23-22(27)20-21(26)17-9-8-15(2)12-18(17)19(24-20)14-25-10-6-5-7-11-25/h8-9,12,26H,3-7,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyADVZSTJJHNKIPW-UHFFFAOYSA-N
XLogP3.51
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carbonyl]amino]acetate
CID 167699052
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
CID 155032321
5-methyl-N-(2-piperidin-1-ylethyl)-1H-indazole-3-carboxamide
CID 78878733
4-amino-6-methyl-N-(2-pyrrolidin-1-ylethyl)cinnoline-3-carboxamide
CID 10828011
1,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)indazole-3-carboxamide
CID 118788228
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 54676438
2,7-dimethyl-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 47000437
3-methyl-N-[2-oxo-2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 9142669
N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104966
ethyl (3R)-1-[(7-methyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxylate
CID 2468520
2-(4-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743222

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide (CID 167618590) is N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide is C=C(CNC(=O)c1nc(CN2CCCCC2)c2cc(C)ccc2c1O)OCC.
What is the InChIKey of N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide?
The InChIKey is ADVZSTJJHNKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-28-16(3)13-23-22(27)20-21(26)17-9-8-15(2)12-18(17)19(24-20)14-25-10-6-5-7-11-25/h8-9,12,26H,3-7,10-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide?
N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyprop-2-enyl)-4-hydroxy-7-methyl-1-(piperidin-1-ylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 167618590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).