(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene

C15H27N5 — CID 102076737

IUPAC(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESC[C@H]1NCCNCCNCCN[C@H](C)c2cccc1n2
InChIInChI=1S/C15H27N5/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12/h3-5,12-13,16-19H,6-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyQMGACGSQPZVQLD-CHWSQXEVSA-N
MW277.42 g/mol
LogP0.58
Rot. Bonds

About (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene

(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene (PubChem CID 102076737) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene.

Molecular Properties

Compound Name(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
PubChem CID102076737
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESC[C@H]1NCCNCCNCCN[C@H](C)c2cccc1n2
InChIInChI=1S/C15H27N5/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12/h3-5,12-13,16-19H,6-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyQMGACGSQPZVQLD-CHWSQXEVSA-N
XLogP0.58
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene with MolForge

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Related Compounds

16-(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene
CID 102447590
(2S,9R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867679
(2S,14R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 58595835
dichloromanganese;(2S,4S,9S,14S,19S,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867654
dichloromanganese;(2S,4R,9R,14R,19R,21S)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;methane
CID 160828419
2-[(2R,12R)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]-N,N-dimethylethanamine
CID 92759417
2-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl)-N,N-dimethylethanamine;tetrahydrobromide
CID 71676725
dichloromanganese;(2S,4R,9R,11R,14R,19R,21S)-2,11,21-trimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-triene
CID 164740984
2,8-dimethyl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene
CID 58225032
trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane
CID 10893941
2,3,4,10,11,12-hexamethyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene
CID 18339676
(1R,14R)-6,9,15,18,21,24-hexazatetracyclo[12.10.0.02,7.08,13]tetracosa-2(7),3,5,8(13),9,11-hexaene
CID 70256275

Frequently Asked Questions

What is the IUPAC name of (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The IUPAC name of (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene (CID 102076737) is (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene.
What is the SMILES notation for (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The canonical SMILES for (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene is C[C@H]1NCCNCCNCCN[C@H](C)c2cccc1n2.
What is the InChIKey of (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The InChIKey is QMGACGSQPZVQLD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H27N5/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12/h3-5,12-13,16-19H,6-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
(2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene has a molecular weight of 277.42 g/mol, XLogP of 0.58, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,13R)-2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene is sourced from PubChem (CID 102076737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).