4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C22H29N5O2 — CID 171389569

IUPAC4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCN(C)CC1(O)CCN(c2nc(CCc3ccccc3)nc3c2CCNC3=O)C1
InChIInChI=1S/C22H29N5O2/c1-26(2)14-22(29)11-13-27(15-22)20-17-10-12-23-21(28)19(17)24-18(25-20)9-8-16-6-4-3-5-7-16/h3-7,29H,8-15H2,1-2H3,(H,23,28)
InChIKeyXMJDXNKGLMSAMX-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.05
Rot. Bonds6

About 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171389569) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171389569
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCN(C)CC1(O)CCN(c2nc(CCc3ccccc3)nc3c2CCNC3=O)C1
InChIInChI=1S/C22H29N5O2/c1-26(2)14-22(29)11-13-27(15-22)20-17-10-12-23-21(28)19(17)24-18(25-20)9-8-16-6-4-3-5-7-16/h3-7,29H,8-15H2,1-2H3,(H,23,28)
InChIKeyXMJDXNKGLMSAMX-UHFFFAOYSA-N
XLogP1.05
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(dimethylamino)azepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389218
4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389602
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389388
4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387625
2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 95896523
4-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-(2-methylpropyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389436
1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-5-phenylpentan-1-one
CID 95720649
2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 175924243
2-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171906541
1-(8-oxo-2-pyridin-3-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 171909290
2-(2-methylpropyl)-4-(2-pyridin-2-ylmorpholin-4-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386940
2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743002

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171389569) is 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is CN(C)CC1(O)CCN(c2nc(CCc3ccccc3)nc3c2CCNC3=O)C1.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is XMJDXNKGLMSAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-26(2)14-22(29)11-13-27(15-22)20-17-10-12-23-21(28)19(17)24-18(25-20)9-8-16-6-4-3-5-7-16/h3-7,29H,8-15H2,1-2H3,(H,23,28).
What are the key properties of 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 395.51 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171389569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).