8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde

C30H28N2O3 — CID 174794400

IUPAC8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde
SMILESCOC(OC)c1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3.O=Cc1cnc2ncccc2c1
InChIInChI=1S/C21H22O2.C9H6N2O/c1-22-21(23-2)16-9-10-18-15(13-16)8-12-19-17-6-4-3-5-14(17)7-11-20(18)19;12-6-7-4-8-2-1-3-10-9(8)11-5-7/h4,6,8-10,12-13,21H,3,5,7,11H2,1-2H3;1-6H
InChIKeySJHUAQFGIOQQFC-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.62
Rot. Bonds4

About 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde

8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde (PubChem CID 174794400) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde.

Molecular Properties

Compound Name8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde
PubChem CID174794400
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde
SMILESCOC(OC)c1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3.O=Cc1cnc2ncccc2c1
InChIInChI=1S/C21H22O2.C9H6N2O/c1-22-21(23-2)16-9-10-18-15(13-16)8-12-19-17-6-4-3-5-14(17)7-11-20(18)19;12-6-7-4-8-2-1-3-10-9(8)11-5-7/h4,6,8-10,12-13,21H,3,5,7,11H2,1-2H3;1-6H
InChIKeySJHUAQFGIOQQFC-UHFFFAOYSA-N
XLogP6.62
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde?
The IUPAC name of 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde (CID 174794400) is 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde.
What is the SMILES notation for 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde?
The canonical SMILES for 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde is COC(OC)c1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3.O=Cc1cnc2ncccc2c1.
What is the InChIKey of 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde?
The InChIKey is SJHUAQFGIOQQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2.C9H6N2O/c1-22-21(23-2)16-9-10-18-15(13-16)8-12-19-17-6-4-3-5-14(17)7-11-20(18)19;12-6-7-4-8-2-1-3-10-9(8)11-5-7/h4,6,8-10,12-13,21H,3,5,7,11H2,1-2H3;1-6H.
What are the key properties of 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde?
8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde has a molecular weight of 464.57 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde is sourced from PubChem (CID 174794400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).