4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene

C30H29N3O — CID 174896543

IUPAC4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene
SMILESNC1=NCCO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2ncccc2c1
InChIInChI=1S/C18H16.C9H7N.C3H6N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-9-8(4-1)5-3-7-10-9;4-3-5-1-2-6-3/h1,3,5,7,9-12H,2,4,6,8H2;1-7H;1-2H2,(H2,4,5)
InChIKeyMJXRSNMTTVDKIK-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.44
Rot. Bonds

About 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene

4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene (PubChem CID 174896543) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene
PubChem CID174896543
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene
SMILESNC1=NCCO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2ncccc2c1
InChIInChI=1S/C18H16.C9H7N.C3H6N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-9-8(4-1)5-3-7-10-9;4-3-5-1-2-6-3/h1,3,5,7,9-12H,2,4,6,8H2;1-7H;1-2H2,(H2,4,5)
InChIKeyMJXRSNMTTVDKIK-UHFFFAOYSA-N
XLogP6.44
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
7-methoxyquinoline;1,2,3,4-tetrahydrochrysene
CID 174377891
quinoline;1,2,3,4-tetrahydrochrysen-6-ol
CID 175313844
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
acridine;7,8,9,10-tetrahydrochrysen-3-amine
CID 175372875
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
CID 174556475
1,3-benzothiazole;1,2,3,4-tetrahydrochrysene
CID 174462894

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene (CID 174896543) is 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene is NC1=NCCO1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2ncccc2c1.
What is the InChIKey of 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene?
The InChIKey is MJXRSNMTTVDKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C9H7N.C3H6N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-9-8(4-1)5-3-7-10-9;4-3-5-1-2-6-3/h1,3,5,7,9-12H,2,4,6,8H2;1-7H;1-2H2,(H2,4,5).
What are the key properties of 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene?
4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene has a molecular weight of 447.58 g/mol, XLogP of 6.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174896543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).