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

C23H37N5O — CID 92607989

IUPAC4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESCN1CCC(c2ncc3c(n2)CCN(C(=O)CCCN2CCCCCC2)C3)CC1
InChIInChI=1S/C23H37N5O/c1-26-14-8-19(9-15-26)23-24-17-20-18-28(16-10-21(20)25-23)22(29)7-6-13-27-11-4-2-3-5-12-27/h17,19H,2-16,18H2,1H3
InChIKeyOFNWMUNCVNDGSN-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.83
Rot. Bonds5

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

4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (PubChem CID 92607989) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
PubChem CID92607989
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESCN1CCC(c2ncc3c(n2)CCN(C(=O)CCCN2CCCCCC2)C3)CC1
InChIInChI=1S/C23H37N5O/c1-26-14-8-19(9-15-26)23-24-17-20-18-28(16-10-21(20)25-23)22(29)7-6-13-27-11-4-2-3-5-12-27/h17,19H,2-16,18H2,1H3
InChIKeyOFNWMUNCVNDGSN-UHFFFAOYSA-N
XLogP2.83
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92607994
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92605724
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-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 110241688
1-[4-[6-(cyclopentanecarbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92548990
1-[2-[(3R)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 95850645
1-[2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-phenylpropan-1-one
CID 110241432
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-(4-methoxyphenyl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92607931
1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241198
[4-(dimethylamino)phenyl]-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 92608012
2-cyclohexyl-1-[(3R)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 95850669

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The IUPAC name of 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (CID 92607989) is 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.
What is the SMILES notation for 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The canonical SMILES for 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is CN1CCC(c2ncc3c(n2)CCN(C(=O)CCCN2CCCCCC2)C3)CC1.
What is the InChIKey of 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The InChIKey is OFNWMUNCVNDGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-26-14-8-19(9-15-26)23-24-17-20-18-28(16-10-21(20)25-23)22(29)7-6-13-27-11-4-2-3-5-12-27/h17,19H,2-16,18H2,1H3.
What are the key properties of 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one has a molecular weight of 399.58 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-[2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is sourced from PubChem (CID 92607989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).