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

C22H26N4O3 — CID 92571830

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCCO2)N1CCc2nc([C@H]3CCCN3)ncc2C1
InChIInChI=1S/C22H26N4O3/c27-21(12-15-4-5-19-20(11-15)29-10-2-9-28-19)26-8-6-17-16(14-26)13-24-22(25-17)18-3-1-7-23-18/h4-5,11,13,18,23H,1-3,6-10,12,14H2/t18-/m1/s1
InChIKeyLHSQOPBOIXBFEV-GOSISDBHSA-N
MW394.48 g/mol
LogP2.19
Rot. Bonds3

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92571830) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID92571830
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCCO2)N1CCc2nc([C@H]3CCCN3)ncc2C1
InChIInChI=1S/C22H26N4O3/c27-21(12-15-4-5-19-20(11-15)29-10-2-9-28-19)26-8-6-17-16(14-26)13-24-22(25-17)18-3-1-7-23-18/h4-5,11,13,18,23H,1-3,6-10,12,14H2/t18-/m1/s1
InChIKeyLHSQOPBOIXBFEV-GOSISDBHSA-N
XLogP2.19
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92571825
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92571842
2-(3-methoxyphenyl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92599423
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
3-(4-methoxyphenyl)-1-[2-[(2R)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595626
3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595625
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92601018
2-(2,4-difluorophenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92568212
isoquinolin-1-yl-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110240984
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 92571816
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110240369

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92571830) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is O=C(Cc1ccc2c(c1)OCCCO2)N1CCc2nc([C@H]3CCCN3)ncc2C1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is LHSQOPBOIXBFEV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(12-15-4-5-19-20(11-15)29-10-2-9-28-19)26-8-6-17-16(14-26)13-24-22(25-17)18-3-1-7-23-18/h4-5,11,13,18,23H,1-3,6-10,12,14H2/t18-/m1/s1.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92571830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).