8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride

C26H24ClN3 — CID 174340727

IUPAC8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride
SMILESCc1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3.Cl.c1cc2ncncc2cn1
InChIInChI=1S/C19H18.C7H5N3.ClH/c1-13-6-9-17-15(12-13)8-11-18-16-5-3-2-4-14(16)7-10-19(17)18;1-2-8-3-6-4-9-5-10-7(1)6;/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3;1-5H;1H
InChIKeyDCEKBCJHRZWEDF-UHFFFAOYSA-N
MW413.95 g/mol
LogP6.64
Rot. Bonds

About 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride

8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride (PubChem CID 174340727) has the molecular formula C26H24ClN3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride
PubChem CID174340727
Molecular FormulaC26H24ClN3
Molecular Weight413.95 g/mol
Exact Mass413.17
IUPAC Name8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride
SMILESCc1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3.Cl.c1cc2ncncc2cn1
InChIInChI=1S/C19H18.C7H5N3.ClH/c1-13-6-9-17-15(12-13)8-11-18-16-5-3-2-4-14(16)7-10-19(17)18;1-2-8-3-6-4-9-5-10-7(1)6;/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3;1-5H;1H
InChIKeyDCEKBCJHRZWEDF-UHFFFAOYSA-N
XLogP6.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride?
The IUPAC name of 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride (CID 174340727) is 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride is Cc1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3.Cl.c1cc2ncncc2cn1.
What is the InChIKey of 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride?
The InChIKey is DCEKBCJHRZWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18.C7H5N3.ClH/c1-13-6-9-17-15(12-13)8-11-18-16-5-3-2-4-14(16)7-10-19(17)18;1-2-8-3-6-4-9-5-10-7(1)6;/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3;1-5H;1H.
What are the key properties of 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride?
8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 6.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1,2,11,12-tetrahydrochrysene;pyrido[4,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 174340727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).