4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C24H29N5O2 — CID 171389602

IUPAC4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(CCc1ccccc1)nc2N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C24H29N5O2/c30-23-21-19(11-12-25-23)22(27-20(26-21)10-7-17-5-2-1-3-6-17)28-13-4-14-29(16-15-28)24(31)18-8-9-18/h1-3,5-6,18H,4,7-16H2,(H,25,30)
InChIKeyHEMMKHCJTPRUOT-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.00
Rot. Bonds5

About 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171389602) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171389602
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(CCc1ccccc1)nc2N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C24H29N5O2/c30-23-21-19(11-12-25-23)22(27-20(26-21)10-7-17-5-2-1-3-6-17)28-13-4-14-29(16-15-28)24(31)18-8-9-18/h1-3,5-6,18H,4,7-16H2,(H,25,30)
InChIKeyHEMMKHCJTPRUOT-UHFFFAOYSA-N
XLogP2.00
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[3-(dimethylamino)azepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389218
4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389569
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389388
cyclopropyl-[4-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133498856
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933346
2-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171906541
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
2-phenyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386787
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387625
[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499216

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171389602) is 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is O=C1NCCc2c1nc(CCc1ccccc1)nc2N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is HEMMKHCJTPRUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c30-23-21-19(11-12-25-23)22(27-20(26-21)10-7-17-5-2-1-3-6-17)28-13-4-14-29(16-15-28)24(31)18-8-9-18/h1-3,5-6,18H,4,7-16H2,(H,25,30).
What are the key properties of 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 419.53 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171389602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).