1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

C29H41N5O — CID 46072617

IUPAC1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCc2nc(N3CCC(C)CC3)nc(N3CCC(C)CC3)c2C1)c1ccccc1
InChIInChI=1S/C29H41N5O/c1-4-24(23-8-6-5-7-9-23)28(35)34-19-14-26-25(20-34)27(32-15-10-21(2)11-16-32)31-29(30-26)33-17-12-22(3)13-18-33/h5-9,21-22,24H,4,10-20H2,1-3H3
InChIKeyUVNRDAQIONSPBG-UHFFFAOYSA-N
MW475.68 g/mol
LogP5.03
Rot. Bonds5

About 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 46072617) has the molecular formula C29H41N5O and a molecular weight of 475.68 g/mol. Its IUPAC name is 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
PubChem CID46072617
Molecular FormulaC29H41N5O
Molecular Weight475.68 g/mol
Exact Mass475.33
IUPAC Name1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCc2nc(N3CCC(C)CC3)nc(N3CCC(C)CC3)c2C1)c1ccccc1
InChIInChI=1S/C29H41N5O/c1-4-24(23-8-6-5-7-9-23)28(35)34-19-14-26-25(20-34)27(32-15-10-21(2)11-16-32)31-29(30-26)33-17-12-22(3)13-18-33/h5-9,21-22,24H,4,10-20H2,1-3H3
InChIKeyUVNRDAQIONSPBG-UHFFFAOYSA-N
XLogP5.03
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93002005
(2S)-1-[4-(2,4-difluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001990
1-[2-(4-methylpiperidin-1-yl)-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 46072549
(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001972
1-[2-(4-methylpiperidin-1-yl)-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 42855493
(2-chlorophenyl)-[4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855695
(2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001997
[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxyphenyl)methanone
CID 42855494
(2-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855555
2-(4-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 42870736
(3-methoxyphenyl)-[2-(4-methylpiperidin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855482
(2,4-difluorophenyl)-[2-(4-methylpiperidin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050510

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 46072617) is 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCc2nc(N3CCC(C)CC3)nc(N3CCC(C)CC3)c2C1)c1ccccc1.
What is the InChIKey of 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The InChIKey is UVNRDAQIONSPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O/c1-4-24(23-8-6-5-7-9-23)28(35)34-19-14-26-25(20-34)27(32-15-10-21(2)11-16-32)31-29(30-26)33-17-12-22(3)13-18-33/h5-9,21-22,24H,4,10-20H2,1-3H3.
What are the key properties of 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 475.68 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46072617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).