2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

C28H29N3O4 — CID 66501542

IUPAC2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESO=c1c2cc3c(=O)n(C4CCCCCC4)ccc3nc2ccn1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C28H29N3O4/c32-27-21-17-22-24(11-13-31(28(22)33)20-6-3-1-2-4-7-20)29-23(21)10-12-30(27)18-19-8-9-25-26(16-19)35-15-5-14-34-25/h8-13,16-17,20H,1-7,14-15,18H2
InChIKeyGLRGUEDTXDUJKH-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.82
Rot. Bonds3

About 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 66501542) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID66501542
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESO=c1c2cc3c(=O)n(C4CCCCCC4)ccc3nc2ccn1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C28H29N3O4/c32-27-21-17-22-24(11-13-31(28(22)33)20-6-3-1-2-4-7-20)29-23(21)10-12-30(27)18-19-8-9-25-26(16-19)35-15-5-14-34-25/h8-13,16-17,20H,1-7,14-15,18H2
InChIKeyGLRGUEDTXDUJKH-UHFFFAOYSA-N
XLogP4.82
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-cycloheptyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507211
N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide
CID 66501783
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507243
N-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]acetamide
CID 66508988
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 66501613
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507278
11-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502010
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501632
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507405
11-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508886
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501885

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 66501542) is 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is O=c1c2cc3c(=O)n(C4CCCCCC4)ccc3nc2ccn1Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is GLRGUEDTXDUJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-27-21-17-22-24(11-13-31(28(22)33)20-6-3-1-2-4-7-20)29-23(21)10-12-30(27)18-19-8-9-25-26(16-19)35-15-5-14-34-25/h8-13,16-17,20H,1-7,14-15,18H2.
What are the key properties of 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 471.56 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 66501542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).