(1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

C19H33N3 — CID 90676180

IUPAC(1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCCCCCCC1=C2NC(N)=N[C@H]3CC[C@@H](C[C@H]1CCC)[C@@H]23
InChIInChI=1S/C19H33N3/c1-3-5-6-7-9-15-13(8-4-2)12-14-10-11-16-17(14)18(15)22-19(20)21-16/h13-14,16-17H,3-12H2,1-2H3,(H3,20,21,22)/t13-,14+,16+,17-/m1/s1
InChIKeyQXUSRABKFDDDPY-YQFWSFKMSA-N
MW303.49 g/mol
LogP4.34
Rot. Bonds7

About (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

(1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (PubChem CID 90676180) has the molecular formula C19H33N3 and a molecular weight of 303.49 g/mol. Its IUPAC name is (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine.

Molecular Properties

Compound Name(1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
PubChem CID90676180
Molecular FormulaC19H33N3
Molecular Weight303.49 g/mol
Exact Mass303.27
IUPAC Name(1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCCCCCCC1=C2NC(N)=N[C@H]3CC[C@@H](C[C@H]1CCC)[C@@H]23
InChIInChI=1S/C19H33N3/c1-3-5-6-7-9-15-13(8-4-2)12-14-10-11-16-17(14)18(15)22-19(20)21-16/h13-14,16-17H,3-12H2,1-2H3,(H3,20,21,22)/t13-,14+,16+,17-/m1/s1
InChIKeyQXUSRABKFDDDPY-YQFWSFKMSA-N
XLogP4.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The IUPAC name of (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (CID 90676180) is (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine.
What is the SMILES notation for (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The canonical SMILES for (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is CCCCCCC1=C2NC(N)=N[C@H]3CC[C@@H](C[C@H]1CCC)[C@@H]23.
What is the InChIKey of (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The InChIKey is QXUSRABKFDDDPY-YQFWSFKMSA-N. The full InChI is InChI=1S/C19H33N3/c1-3-5-6-7-9-15-13(8-4-2)12-14-10-11-16-17(14)18(15)22-19(20)21-16/h13-14,16-17H,3-12H2,1-2H3,(H3,20,21,22)/t13-,14+,16+,17-/m1/s1.
What are the key properties of (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
(1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine has a molecular weight of 303.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10R,12R)-9-hexyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is sourced from PubChem (CID 90676180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).