7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H28N4O4 — CID 136796930

IUPAC7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCCC2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1OC
InChIInChI=1S/C22H28N4O4/c1-14(27)25-10-8-16-17(13-25)23-21(24-22(16)28)18-5-4-9-26(18)12-15-6-7-19(29-2)20(11-15)30-3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3,(H,23,24,28)
InChIKeyYIBHHOMMNJKWNX-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.03
Rot. Bonds5

About 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136796930) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136796930
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCCC2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1OC
InChIInChI=1S/C22H28N4O4/c1-14(27)25-10-8-16-17(13-25)23-21(24-22(16)28)18-5-4-9-26(18)12-15-6-7-19(29-2)20(11-15)30-3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3,(H,23,24,28)
InChIKeyYIBHHOMMNJKWNX-UHFFFAOYSA-N
XLogP2.03
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-acetyl-2-[(2R)-1-[(5-ethoxy-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136735288
7-acetyl-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774903
2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795735
7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719594
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795624
7-acetyl-2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796874
7-acetyl-2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797000
2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963652
7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774935
2-methoxy-5-[[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129473785
7-(3,4-dimethoxybenzoyl)-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707059
7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136775030

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136796930) is 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCCC2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1OC.
What is the InChIKey of 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YIBHHOMMNJKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14(27)25-10-8-16-17(13-25)23-21(24-22(16)28)18-5-4-9-26(18)12-15-6-7-19(29-2)20(11-15)30-3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3,(H,23,24,28).
What are the key properties of 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 412.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136796930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).