5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one

C50H68N8O4 — CID 123280321

IUPAC5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
SMILESCCCCOc1cc2c(c(N)n1)CC(=O)C(C)(C)N2Cc1cccc(CN2CCCC2)c1.CCCCOc1cc2c(c(N)n1)CC(=O)CN2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C26H36N4O2.C24H32N4O2/c1-4-5-13-32-24-16-22-21(25(27)28-24)15-23(31)26(2,3)30(22)18-20-10-8-9-19(14-20)17-29-11-6-7-12-29;1-2-3-12-30-23-14-22-21(24(25)26-23)13-20(29)17-28(22)16-19-8-6-18(7-9-19)15-27-10-4-5-11-27/h8-10,14,16H,4-7,11-13,15,17-18H2,1-3H3,(H2,27,28);6-9,14H,2-5,10-13,15-17H2,1H3,(H2,25,26)
InChIKeyGCPVGVDXCOPULO-UHFFFAOYSA-N
MW845.15 g/mol
LogP7.92
Rot. Bonds16

About 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one

5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one (PubChem CID 123280321) has the molecular formula C50H68N8O4 and a molecular weight of 845.15 g/mol. Its IUPAC name is 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one.

Molecular Properties

Compound Name5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
PubChem CID123280321
Molecular FormulaC50H68N8O4
Molecular Weight845.15 g/mol
Exact Mass844.54
IUPAC Name5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
SMILESCCCCOc1cc2c(c(N)n1)CC(=O)C(C)(C)N2Cc1cccc(CN2CCCC2)c1.CCCCOc1cc2c(c(N)n1)CC(=O)CN2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C26H36N4O2.C24H32N4O2/c1-4-5-13-32-24-16-22-21(25(27)28-24)15-23(31)26(2,3)30(22)18-20-10-8-9-19(14-20)17-29-11-6-7-12-29;1-2-3-12-30-23-14-22-21(24(25)26-23)13-20(29)17-28(22)16-19-8-6-18(7-9-19)15-27-10-4-5-11-27/h8-10,14,16H,4-7,11-13,15,17-18H2,1-3H3,(H2,27,28);6-9,14H,2-5,10-13,15-17H2,1H3,(H2,25,26)
InChIKeyGCPVGVDXCOPULO-UHFFFAOYSA-N
XLogP7.92
TPSA143.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.15
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one with MolForge

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Related Compounds

5-amino-7-phenylmethoxy-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278167
5-amino-7-(butylamino)-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278123
5-amino-7-(butylamino)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278170
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 157212091
4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one
CID 58234505
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one;4-amino-2-(cyclopropylmethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-[(1-methylcyclopropyl)methoxy]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-methylsulfanyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 157276227
4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149468183
4-amino-2-(2,2-dimethylpropylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149108631
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
3-[(4-amino-6-oxo-2-pentyl-5,7-dihydropyrido[2,3-d]pyrimidin-8-yl)methyl]benzonitrile;4-amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethane;methane
CID 159983743
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione
CID 163936118

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one?
The IUPAC name of 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one (CID 123280321) is 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one.
What is the SMILES notation for 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one?
The canonical SMILES for 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one is CCCCOc1cc2c(c(N)n1)CC(=O)C(C)(C)N2Cc1cccc(CN2CCCC2)c1.CCCCOc1cc2c(c(N)n1)CC(=O)CN2Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one?
The InChIKey is GCPVGVDXCOPULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2.C24H32N4O2/c1-4-5-13-32-24-16-22-21(25(27)28-24)15-23(31)26(2,3)30(22)18-20-10-8-9-19(14-20)17-29-11-6-7-12-29;1-2-3-12-30-23-14-22-21(24(25)26-23)13-20(29)17-28(22)16-19-8-6-18(7-9-19)15-27-10-4-5-11-27/h8-10,14,16H,4-7,11-13,15,17-18H2,1-3H3,(H2,27,28);6-9,14H,2-5,10-13,15-17H2,1H3,(H2,25,26).
What are the key properties of 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one?
5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one has a molecular weight of 845.15 g/mol, XLogP of 7.92, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one is sourced from PubChem (CID 123280321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).