trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine

C18H26N6 — CID 171844298

IUPACtrans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2c3c(nc4ccnn24)C2(CCNCC2)CC3)C1
InChIInChI=1S/C18H26N6/c19-12-1-2-13(11-12)22-17-14-3-5-18(6-9-20-10-7-18)16(14)23-15-4-8-21-24(15)17/h4,8,12-13,20,22H,1-3,5-7,9-11,19H2/t12-,13-/m0/s1
InChIKeyFYOXEPLASRDKGQ-STQMWFEESA-N
MW326.45 g/mol
LogP1.59
Rot. Bonds2

About trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine

trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine (PubChem CID 171844298) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine
PubChem CID171844298
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Nametrans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@H](Nc2c3c(nc4ccnn24)C2(CCNCC2)CC3)C1
InChIInChI=1S/C18H26N6/c19-12-1-2-13(11-12)22-17-14-3-5-18(6-9-20-10-7-18)16(14)23-15-4-8-21-24(15)17/h4,8,12-13,20,22H,1-3,5-7,9-11,19H2/t12-,13-/m0/s1
InChIKeyFYOXEPLASRDKGQ-STQMWFEESA-N
XLogP1.59
TPSA80.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine (CID 171844298) is trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine is N[C@H]1CC[C@H](Nc2c3c(nc4ccnn24)C2(CCNCC2)CC3)C1.
What is the InChIKey of trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine?
The InChIKey is FYOXEPLASRDKGQ-STQMWFEESA-N. The full InChI is InChI=1S/C18H26N6/c19-12-1-2-13(11-12)22-17-14-3-5-18(6-9-20-10-7-18)16(14)23-15-4-8-21-24(15)17/h4,8,12-13,20,22H,1-3,5-7,9-11,19H2/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine has a molecular weight of 326.45 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylcyclopentane-1,3-diamine is sourced from PubChem (CID 171844298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).