(1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine

C13H18N6 — CID 137466165

IUPAC(1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine
SMILESC[C@@H]1C[C@H](N)C[C@@H]1c1nnc2n1C1C=CNC1N=C2
InChIInChI=1S/C13H18N6/c1-7-4-8(14)5-9(7)13-18-17-11-6-16-12-10(19(11)13)2-3-15-12/h2-3,6-10,12,15H,4-5,14H2,1H3/t7-,8+,9+,10?,12?/m1/s1
InChIKeyBPFULYBGSQOTJS-FTWUNBTJSA-N
MW258.33 g/mol
LogP0.54
Rot. Bonds1

About (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine

(1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine (PubChem CID 137466165) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine
PubChem CID137466165
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name(1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine
SMILESC[C@@H]1C[C@H](N)C[C@@H]1c1nnc2n1C1C=CNC1N=C2
InChIInChI=1S/C13H18N6/c1-7-4-8(14)5-9(7)13-18-17-11-6-16-12-10(19(11)13)2-3-15-12/h2-3,6-10,12,15H,4-5,14H2,1H3/t7-,8+,9+,10?,12?/m1/s1
InChIKeyBPFULYBGSQOTJS-FTWUNBTJSA-N
XLogP0.54
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine?
The IUPAC name of (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine (CID 137466165) is (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine.
What is the SMILES notation for (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine?
The canonical SMILES for (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine is C[C@@H]1C[C@H](N)C[C@@H]1c1nnc2n1C1C=CNC1N=C2.
What is the InChIKey of (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine?
The InChIKey is BPFULYBGSQOTJS-FTWUNBTJSA-N. The full InChI is InChI=1S/C13H18N6/c1-7-4-8(14)5-9(7)13-18-17-11-6-16-12-10(19(11)13)2-3-15-12/h2-3,6-10,12,15H,4-5,14H2,1H3/t7-,8+,9+,10?,12?/m1/s1.
What are the key properties of (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine?
(1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine has a molecular weight of 258.33 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-12-yl)cyclopentan-1-amine is sourced from PubChem (CID 137466165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).