(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine

C24H24N2 — CID 174401157

IUPAC(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESCc1cccc2c1ccc1c3c(ccc12)CCC[C@H]3C.c1cnccn1
InChIInChI=1S/C20H20.C4H4N2/c1-13-5-4-8-17-16(13)11-12-19-18(17)10-9-15-7-3-6-14(2)20(15)19;1-2-6-4-3-5-1/h4-5,8-12,14H,3,6-7H2,1-2H3;1-4H/t14-;/m1./s1
InChIKeyPQDSMMRBTOSUDX-PFEQFJNWSA-N
MW340.47 g/mol
LogP6.22
Rot. Bonds

About (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine

(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine (PubChem CID 174401157) has the molecular formula C24H24N2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine.

Molecular Properties

Compound Name(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine
PubChem CID174401157
Molecular FormulaC24H24N2
Molecular Weight340.47 g/mol
Exact Mass340.19
IUPAC Name(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine
SMILESCc1cccc2c1ccc1c3c(ccc12)CCC[C@H]3C.c1cnccn1
InChIInChI=1S/C20H20.C4H4N2/c1-13-5-4-8-17-16(13)11-12-19-18(17)10-9-15-7-3-6-14(2)20(15)19;1-2-6-4-3-5-1/h4-5,8-12,14H,3,6-7H2,1-2H3;1-4H/t14-;/m1./s1
InChIKeyPQDSMMRBTOSUDX-PFEQFJNWSA-N
XLogP6.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
The IUPAC name of (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine (CID 174401157) is (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine.
What is the SMILES notation for (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
The canonical SMILES for (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine is Cc1cccc2c1ccc1c3c(ccc12)CCC[C@H]3C.c1cnccn1.
What is the InChIKey of (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
The InChIKey is PQDSMMRBTOSUDX-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H20.C4H4N2/c1-13-5-4-8-17-16(13)11-12-19-18(17)10-9-15-7-3-6-14(2)20(15)19;1-2-6-4-3-5-1/h4-5,8-12,14H,3,6-7H2,1-2H3;1-4H/t14-;/m1./s1.
What are the key properties of (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine?
(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine has a molecular weight of 340.47 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine is sourced from PubChem (CID 174401157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).