6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine

C29H28N2O2 — CID 174880628

IUPAC6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
SMILESCOC(OC)c1cc2c3c(ccc2c2ccccc12)CCCC3.c1cnc2ncccc2c1
InChIInChI=1S/C21H22O2.C8H6N2/c1-22-21(23-2)20-13-19-15-8-4-3-7-14(15)11-12-18(19)16-9-5-6-10-17(16)20;1-3-7-4-2-6-10-8(7)9-5-1/h5-6,9-13,21H,3-4,7-8H2,1-2H3;1-6H
InChIKeyGTHBJISKXVOAGP-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.79
Rot. Bonds3

About 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine

6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine (PubChem CID 174880628) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine.

Molecular Properties

Compound Name6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
PubChem CID174880628
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
SMILESCOC(OC)c1cc2c3c(ccc2c2ccccc12)CCCC3.c1cnc2ncccc2c1
InChIInChI=1S/C21H22O2.C8H6N2/c1-22-21(23-2)20-13-19-15-8-4-3-7-14(15)11-12-18(19)16-9-5-6-10-17(16)20;1-3-7-4-2-6-10-8(7)9-5-1/h5-6,9-13,21H,3-4,7-8H2,1-2H3;1-6H
InChIKeyGTHBJISKXVOAGP-UHFFFAOYSA-N
XLogP6.79
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-7-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
CID 174794411
2-[2-(7,8,9,10-tetrahydrochrysen-1-yl)phenyl]-1,8-naphthyridine
CID 174760768
7-methoxyquinoline;1,2,3,4-tetrahydrochrysene
CID 174377891
quinoline;1,2,3,4-tetrahydrochrysen-6-ol
CID 175313844
quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390
6-methoxy-1,2,3,4-tetrahydrochrysene
CID 174384948
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
anthracene;6-ethyl-1,2,3,4-tetrahydrochrysene
CID 174858914
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
CID 174884926
CID 174884926

Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The IUPAC name of 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine (CID 174880628) is 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine.
What is the SMILES notation for 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The canonical SMILES for 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine is COC(OC)c1cc2c3c(ccc2c2ccccc12)CCCC3.c1cnc2ncccc2c1.
What is the InChIKey of 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
The InChIKey is GTHBJISKXVOAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2.C8H6N2/c1-22-21(23-2)20-13-19-15-8-4-3-7-14(15)11-12-18(19)16-9-5-6-10-17(16)20;1-3-7-4-2-6-10-8(7)9-5-1/h5-6,9-13,21H,3-4,7-8H2,1-2H3;1-6H.
What are the key properties of 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine?
6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine has a molecular weight of 436.56 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine is sourced from PubChem (CID 174880628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).