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

C14H18N6 — CID 58557188

IUPAC(3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[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)CN1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H18N6/c1-2-10-5-9(15)8-19(10)13-7-17-12-6-18-14-11(20(12)13)3-4-16-14/h3-4,6-7,9-10,16H,2,5,8,15H2,1H3/t9-,10+/m0/s1
InChIKeyWYUCSPJESWVNRU-VHSXEESVSA-N
MW270.34 g/mol
LogP1.53
Rot. Bonds2

About (3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine (PubChem CID 58557188) has the molecular formula C14H18N6 and a molecular weight of 270.34 g/mol. Its IUPAC name is (3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
PubChem CID58557188
Molecular FormulaC14H18N6
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name(3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[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)CN1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C14H18N6/c1-2-10-5-9(15)8-19(10)13-7-17-12-6-18-14-11(20(12)13)3-4-16-14/h3-4,6-7,9-10,16H,2,5,8,15H2,1H3/t9-,10+/m0/s1
InChIKeyWYUCSPJESWVNRU-VHSXEESVSA-N
XLogP1.53
TPSA75.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[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-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine (CID 58557188) is (3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[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-tetrazatricyclo[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-tetrazatricyclo[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)CN1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of (3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine?
The InChIKey is WYUCSPJESWVNRU-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18N6/c1-2-10-5-9(15)8-19(10)13-7-17-12-6-18-14-11(20(12)13)3-4-16-14/h3-4,6-7,9-10,16H,2,5,8,15H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine has a molecular weight of 270.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine is sourced from PubChem (CID 58557188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).