ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide

C21H27N3O2 — CID 142580703

IUPACethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide
SMILESCC.CC#Cc1cnc(N2CCCCC2)c2cc(OC)c(C(N)=O)cc12
InChIInChI=1S/C19H21N3O2.C2H6/c1-3-7-13-12-21-19(22-8-5-4-6-9-22)15-11-17(24-2)16(18(20)23)10-14(13)15;1-2/h10-12H,4-6,8-9H2,1-2H3,(H2,20,23);1-2H3
InChIKeyYCFPDGHEEYEDOT-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.73
Rot. Bonds3

About ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide

ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide (PubChem CID 142580703) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide.

Molecular Properties

Compound Nameethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide
PubChem CID142580703
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide
SMILESCC.CC#Cc1cnc(N2CCCCC2)c2cc(OC)c(C(N)=O)cc12
InChIInChI=1S/C19H21N3O2.C2H6/c1-3-7-13-12-21-19(22-8-5-4-6-9-22)15-11-17(24-2)16(18(20)23)10-14(13)15;1-2/h10-12H,4-6,8-9H2,1-2H3,(H2,20,23);1-2H3
InChIKeyYCFPDGHEEYEDOT-UHFFFAOYSA-N
XLogP3.73
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide
CID 142580672
1-[(3S,5S)-3-amino-5-ethylpiperidin-1-yl]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
CID 152826222
[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate
CID 175044745
4-(azepan-1-yl)-6,7,8-trimethoxyquinazoline
CID 110433392
5-[bromo(methoxy)methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 91119089
1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
CID 160909747
4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 164787204
2-(3,4-dimethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214933
5-amino-2-(4-methylazepan-1-yl)pyridine-3-carboxamide
CID 63622974
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 164787263
1-[5-[(2S,3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-oxazol-2-yl]-4-ethynyl-7-methoxyisoquinoline-6-carboxamide
CID 155455504

Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide?
The IUPAC name of ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide (CID 142580703) is ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide.
What is the SMILES notation for ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide?
The canonical SMILES for ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide is CC.CC#Cc1cnc(N2CCCCC2)c2cc(OC)c(C(N)=O)cc12.
What is the InChIKey of ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide?
The InChIKey is YCFPDGHEEYEDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C2H6/c1-3-7-13-12-21-19(22-8-5-4-6-9-22)15-11-17(24-2)16(18(20)23)10-14(13)15;1-2/h10-12H,4-6,8-9H2,1-2H3,(H2,20,23);1-2H3.
What are the key properties of ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide?
ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methoxy-1-piperidin-1-yl-4-prop-1-ynylisoquinoline-6-carboxamide is sourced from PubChem (CID 142580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).