7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one

C24H31N5O4 — CID 21073645

IUPAC7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCCO5)CC3)nc2N1
InChIInChI=1S/C24H31N5O4/c30-24-25-17-18-7-8-21(26-23(18)27-24)32-14-2-1-9-28-10-12-29(13-11-28)19-5-3-6-20-22(19)33-16-4-15-31-20/h3,5-8H,1-2,4,9-17H2,(H2,25,26,27,30)
InChIKeyQJKYYRGQOUJXSZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.86
Rot. Bonds7

About 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one

7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 21073645) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one
PubChem CID21073645
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCCO5)CC3)nc2N1
InChIInChI=1S/C24H31N5O4/c30-24-25-17-18-7-8-21(26-23(18)27-24)32-14-2-1-9-28-10-12-29(13-11-28)19-5-3-6-20-22(19)33-16-4-15-31-20/h3,5-8H,1-2,4,9-17H2,(H2,25,26,27,30)
InChIKeyQJKYYRGQOUJXSZ-UHFFFAOYSA-N
XLogP2.86
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

7-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073475
9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one
CID 143300653
6-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 21073431
7-[4-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073481
7-[4-[4-(2-oxo-1,3-dihydroinden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073630
7-[4-[4-(5-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073716
7-[4-[4-(2,1,3-benzoxadiazol-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 69419353
4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one
CID 21073347
7-[4-[4-[2-(2-hydroxyethoxy)quinolin-8-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073526
6-[4-(4-quinolin-8-ylpiperazin-1-yl)butoxy]-4H-pyrido[3,2-b][1,4]oxazine
CID 142681677
7-[4-[4-(2,2-dimethyl-3-oxo-1H-inden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073518
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073818

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one (CID 21073645) is 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCCO5)CC3)nc2N1.
What is the InChIKey of 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is QJKYYRGQOUJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-24-25-17-18-7-8-21(26-23(18)27-24)32-14-2-1-9-28-10-12-29(13-11-28)19-5-3-6-20-22(19)33-16-4-15-31-20/h3,5-8H,1-2,4,9-17H2,(H2,25,26,27,30).
What are the key properties of 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one?
7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 453.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 21073645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).