(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine

C13H17N7 — CID 137078870

IUPAC(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
SMILESCC[C@@H]1C[C@H](N)CN1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C13H17N7/c1-2-9-5-8(14)7-19(9)13-18-17-11-6-16-12-10(20(11)13)3-4-15-12/h3-4,6,8-9,15H,2,5,7,14H2,1H3/t8-,9+/m0/s1
InChIKeySWIWXJGUVFCXLX-DTWKUNHWSA-N
MW271.33 g/mol
LogP0.92
Rot. Bonds2

About (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine

(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine (PubChem CID 137078870) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
PubChem CID137078870
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
SMILESCC[C@@H]1C[C@H](N)CN1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C13H17N7/c1-2-9-5-8(14)7-19(9)13-18-17-11-6-16-12-10(20(11)13)3-4-15-12/h3-4,6,8-9,15H,2,5,7,14H2,1H3/t8-,9+/m0/s1
InChIKeySWIWXJGUVFCXLX-DTWKUNHWSA-N
XLogP0.92
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine (CID 137078870) is (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine is CC[C@@H]1C[C@H](N)CN1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?
The InChIKey is SWIWXJGUVFCXLX-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17N7/c1-2-9-5-8(14)7-19(9)13-18-17-11-6-16-12-10(20(11)13)3-4-15-12/h3-4,6,8-9,15H,2,5,7,14H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?
(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine has a molecular weight of 271.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine is sourced from PubChem (CID 137078870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).