(6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine

C16H25N5 — CID 66741299

IUPAC(6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine
SMILESCNC1CN(c2nc(N)nc3c2CC[C@H]2CCCC[C@@H]32)C1
InChIInChI=1S/C16H25N5/c1-18-11-8-21(9-11)15-13-7-6-10-4-2-3-5-12(10)14(13)19-16(17)20-15/h10-12,18H,2-9H2,1H3,(H2,17,19,20)/t10-,12-/m1/s1
InChIKeyOTHUHIYZJSGCBR-ZYHUDNBSSA-N
MW287.41 g/mol
LogP1.69
Rot. Bonds2

About (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine

(6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine (PubChem CID 66741299) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name(6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine
PubChem CID66741299
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name(6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine
SMILESCNC1CN(c2nc(N)nc3c2CC[C@H]2CCCC[C@@H]32)C1
InChIInChI=1S/C16H25N5/c1-18-11-8-21(9-11)15-13-7-6-10-4-2-3-5-12(10)14(13)19-16(17)20-15/h10-12,18H,2-9H2,1H3,(H2,17,19,20)/t10-,12-/m1/s1
InChIKeyOTHUHIYZJSGCBR-ZYHUDNBSSA-N
XLogP1.69
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
The IUPAC name of (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine (CID 66741299) is (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine is CNC1CN(c2nc(N)nc3c2CC[C@H]2CCCC[C@@H]32)C1.
What is the InChIKey of (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
The InChIKey is OTHUHIYZJSGCBR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H25N5/c1-18-11-8-21(9-11)15-13-7-6-10-4-2-3-5-12(10)14(13)19-16(17)20-15/h10-12,18H,2-9H2,1H3,(H2,17,19,20)/t10-,12-/m1/s1.
What are the key properties of (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
(6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine has a molecular weight of 287.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 66741299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).