(1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane

C16H35N5 — CID 59936349

IUPAC(1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
SMILESC[C@H]1CN[C@@H]2CCCC[C@H]2NC[C@H](C)NCCNCCN1
InChIInChI=1S/C16H35N5/c1-13-11-20-15-5-3-4-6-16(15)21-12-14(2)19-10-8-17-7-9-18-13/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16+/m0/s1
InChIKeyFRCUZVODWDSUEF-CAOSSQGBSA-N
MW297.49 g/mol
LogP0.04
Rot. Bonds

About (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane

(1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane (PubChem CID 59936349) has the molecular formula C16H35N5 and a molecular weight of 297.49 g/mol. Its IUPAC name is (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane.

Molecular Properties

Compound Name(1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
PubChem CID59936349
Molecular FormulaC16H35N5
Molecular Weight297.49 g/mol
Exact Mass297.29
IUPAC Name(1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
SMILESC[C@H]1CN[C@@H]2CCCC[C@H]2NC[C@H](C)NCCNCCN1
InChIInChI=1S/C16H35N5/c1-13-11-20-15-5-3-4-6-16(15)21-12-14(2)19-10-8-17-7-9-18-13/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16+/m0/s1
InChIKeyFRCUZVODWDSUEF-CAOSSQGBSA-N
XLogP0.04
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane with MolForge

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Related Compounds

(1R,4S,7R,12S,15R)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.5.0]icosane
CID 143273586
dichloromanganese;(14R)-14-methyl-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane
CID 59891219
(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 24744083
bis(dichloromanganese);(6R,7R)-6,7-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;manganese;(11R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosane;trans-(2S,3S)-2,3-dimethyl-1,4,7,10,13-pentazacyclopentadecane;(4S,7S,12S)-4,7,12-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;diisocyanate
CID 162302988
trans-(2S,8S)-2,8-dimethyl-1,4,7,10,13-pentazacyclopentadecane
CID 14942559
3-methyl-1,4,7,10-tetrazacyclotridecane
CID 134246892
2,5-dimethyl-1,4,7-triazonane
CID 66663266
(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13-pentazacyclopentadecane
CID 70323374
(4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 15650611
(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane
CID 15872638
2-methylpiperazine;hydrate
CID 141084178
trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane
CID 95242676

Frequently Asked Questions

What is the IUPAC name of (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
The IUPAC name of (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane (CID 59936349) is (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane.
What is the SMILES notation for (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
The canonical SMILES for (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane is C[C@H]1CN[C@@H]2CCCC[C@H]2NC[C@H](C)NCCNCCN1.
What is the InChIKey of (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
The InChIKey is FRCUZVODWDSUEF-CAOSSQGBSA-N. The full InChI is InChI=1S/C16H35N5/c1-13-11-20-15-5-3-4-6-16(15)21-12-14(2)19-10-8-17-7-9-18-13/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane?
(1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane has a molecular weight of 297.49 g/mol, XLogP of 0.04, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane is sourced from PubChem (CID 59936349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).