isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

C21H21N5O — CID 110240984

IUPACisoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESO=C(c1nccc2ccccc12)N1CCc2nc(C3CCCN3)ncc2C1
InChIInChI=1S/C21H21N5O/c27-21(19-16-5-2-1-4-14(16)7-10-23-19)26-11-8-17-15(13-26)12-24-20(25-17)18-6-3-9-22-18/h1-2,4-5,7,10,12,18,22H,3,6,8-9,11,13H2
InChIKeyDOELAGMVECQGDJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.65
Rot. Bonds2

About isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (PubChem CID 110240984) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
PubChem CID110240984
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Nameisoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESO=C(c1nccc2ccccc12)N1CCc2nc(C3CCCN3)ncc2C1
InChIInChI=1S/C21H21N5O/c27-21(19-16-5-2-1-4-14(16)7-10-23-19)26-11-8-17-15(13-26)12-24-20(25-17)18-6-3-9-22-18/h1-2,4-5,7,10,12,18,22H,3,6,8-9,11,13H2
InChIKeyDOELAGMVECQGDJ-UHFFFAOYSA-N
XLogP2.65
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-indazol-1-yl-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 95850544
3-methyl-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butan-1-one
CID 110240958
3-methyl-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 92578997
[2-[(2R)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92567817
[4-(ethoxymethyl)phenyl]-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 92593180
[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 92567936
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110240989
(5-propan-2-ylthiophen-3-yl)-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110241046
[4-(2-methoxyethoxy)phenyl]-(2-piperidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110243530
3-(1,3-benzothiazol-2-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 110243536
2-(5-methylpyrazol-1-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 110241032
2-(3-methoxyphenyl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92599423

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (CID 110240984) is isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is O=C(c1nccc2ccccc12)N1CCc2nc(C3CCCN3)ncc2C1.
What is the InChIKey of isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The InChIKey is DOELAGMVECQGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c27-21(19-16-5-2-1-4-14(16)7-10-23-19)26-11-8-17-15(13-26)12-24-20(25-17)18-6-3-9-22-18/h1-2,4-5,7,10,12,18,22H,3,6,8-9,11,13H2.
What are the key properties of isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone has a molecular weight of 359.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 110240984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).