1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone

C22H33N5O2 — CID 124797650

IUPAC1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1CC(=O)N1CCc2nc([C@H]3CCN(C(C)=O)C3)ncc2C1
InChIInChI=1S/C22H33N5O2/c1-3-19-6-4-5-9-26(19)15-21(29)27-11-8-20-18(14-27)12-23-22(24-20)17-7-10-25(13-17)16(2)28/h12,17,19H,3-11,13-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyBCZVTPAGEGVMRN-HKUYNNGSSA-N
MW399.54 g/mol
LogP1.96
Rot. Bonds4

About 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone

1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 124797650) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID124797650
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1CC(=O)N1CCc2nc([C@H]3CCN(C(C)=O)C3)ncc2C1
InChIInChI=1S/C22H33N5O2/c1-3-19-6-4-5-9-26(19)15-21(29)27-11-8-20-18(14-27)12-23-22(24-20)17-7-10-25(13-17)16(2)28/h12,17,19H,3-11,13-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyBCZVTPAGEGVMRN-HKUYNNGSSA-N
XLogP1.96
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(azepan-1-yl)ethanone
CID 110241574
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
CID 92579001
2-[(2S)-2-ethylpiperidin-1-yl]-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 95856719
1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 95850645
1-[4-[6-(cyclopentanecarbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92548990
1-[2-(1-acetylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 110241693
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 92548920
1-[2-[(3R)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 124801685
1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549752
2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 124799269
1-[(3R)-3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 92584211
1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549077

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 124797650) is 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1CC(=O)N1CCc2nc([C@H]3CCN(C(C)=O)C3)ncc2C1.
What is the InChIKey of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is BCZVTPAGEGVMRN-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-3-19-6-4-5-9-26(19)15-21(29)27-11-8-20-18(14-27)12-23-22(24-20)17-7-10-25(13-17)16(2)28/h12,17,19H,3-11,13-15H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone?
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 399.54 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 124797650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).