7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate

C18H34N6O2 — CID 139079395

IUPAC7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate
SMILESCc1nc2c([nH]1)CN(C(C)C)Cc1[nH]c(C)nc1CN(C(C)C)C2.O.O
InChIInChI=1S/C18H30N6.2H2O/c1-11(2)23-7-15-17(21-13(5)19-15)9-24(12(3)4)10-18-16(8-23)20-14(6)22-18;;/h11-12H,7-10H2,1-6H3,(H,19,21)(H,20,22);2*1H2
InChIKeyLJBIIYKKYUGJGF-UHFFFAOYSA-N
MW366.51 g/mol
LogP1.23
Rot. Bonds2

About 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate

7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate (PubChem CID 139079395) has the molecular formula C18H34N6O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate.

Molecular Properties

Compound Name7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate
PubChem CID139079395
Molecular FormulaC18H34N6O2
Molecular Weight366.51 g/mol
Exact Mass366.27
IUPAC Name7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate
SMILESCc1nc2c([nH]1)CN(C(C)C)Cc1[nH]c(C)nc1CN(C(C)C)C2.O.O
InChIInChI=1S/C18H30N6.2H2O/c1-11(2)23-7-15-17(21-13(5)19-15)9-24(12(3)4)10-18-16(8-23)20-14(6)22-18;;/h11-12H,7-10H2,1-6H3,(H,19,21)(H,20,22);2*1H2
InChIKeyLJBIIYKKYUGJGF-UHFFFAOYSA-N
XLogP1.23
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate?
The IUPAC name of 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate (CID 139079395) is 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate.
What is the SMILES notation for 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate?
The canonical SMILES for 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate is Cc1nc2c([nH]1)CN(C(C)C)Cc1[nH]c(C)nc1CN(C(C)C)C2.O.O.
What is the InChIKey of 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate?
The InChIKey is LJBIIYKKYUGJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6.2H2O/c1-11(2)23-7-15-17(21-13(5)19-15)9-24(12(3)4)10-18-16(8-23)20-14(6)22-18;;/h11-12H,7-10H2,1-6H3,(H,19,21)(H,20,22);2*1H2.
What are the key properties of 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate?
7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate has a molecular weight of 366.51 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dimethyl-3,11-di(propan-2-yl)-3,6,8,11,14,16-hexazatricyclo[11.3.0.05,9]hexadeca-1(13),5(9),6,15-tetraene;dihydrate is sourced from PubChem (CID 139079395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).