(4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid

C16H29N3O5S — CID 67935624

IUPAC(4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid
SMILESCCCNc1nc2c(o1)C[C@@H]1[C@H](CCCN1CCC)C2.O=S(=O)(O)O
InChIInChI=1S/C16H27N3O.H2O4S/c1-3-7-17-16-18-13-10-12-6-5-9-19(8-4-2)14(12)11-15(13)20-16;1-5(2,3)4/h12,14H,3-11H2,1-2H3,(H,17,18);(H2,1,2,3,4)/t12-,14-;/m1./s1
InChIKeyZJLJOVVAHFCVRC-QMDUSEKHSA-N
MW375.49 g/mol
LogP2.43
Rot. Bonds5

About (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid

(4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid (PubChem CID 67935624) has the molecular formula C16H29N3O5S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid.

Molecular Properties

Compound Name(4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid
PubChem CID67935624
Molecular FormulaC16H29N3O5S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Name(4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid
SMILESCCCNc1nc2c(o1)C[C@@H]1[C@H](CCCN1CCC)C2.O=S(=O)(O)O
InChIInChI=1S/C16H27N3O.H2O4S/c1-3-7-17-16-18-13-10-12-6-5-9-19(8-4-2)14(12)11-15(13)20-16;1-5(2,3)4/h12,14H,3-11H2,1-2H3,(H,17,18);(H2,1,2,3,4)/t12-,14-;/m1./s1
InChIKeyZJLJOVVAHFCVRC-QMDUSEKHSA-N
XLogP2.43
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid?
The IUPAC name of (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid (CID 67935624) is (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid.
What is the SMILES notation for (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid?
The canonical SMILES for (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid is CCCNc1nc2c(o1)C[C@@H]1[C@H](CCCN1CCC)C2.O=S(=O)(O)O.
What is the InChIKey of (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid?
The InChIKey is ZJLJOVVAHFCVRC-QMDUSEKHSA-N. The full InChI is InChI=1S/C16H27N3O.H2O4S/c1-3-7-17-16-18-13-10-12-6-5-9-19(8-4-2)14(12)11-15(13)20-16;1-5(2,3)4/h12,14H,3-11H2,1-2H3,(H,17,18);(H2,1,2,3,4)/t12-,14-;/m1./s1.
What are the key properties of (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid?
(4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid has a molecular weight of 375.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N,5-dipropyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]oxazolo[4,5-g]quinolin-2-amine;sulfuric acid is sourced from PubChem (CID 67935624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).