3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine

C19H42N6 — CID 58758491

IUPAC3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine
SMILESC[C@@H]1CNC[C@@H](CCCN)N[C@@H]2CCCC[C@H]2NCCN[C@@H](C)CN1
InChIInChI=1S/C19H42N6/c1-15-12-21-14-17(6-5-9-20)25-19-8-4-3-7-18(19)23-11-10-22-16(2)13-24-15/h15-19,21-25H,3-14,20H2,1-2H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeyFAFOXRGZAAUESW-RHQZKXFESA-N
MW354.59 g/mol
LogP0.14
Rot. Bonds3

About 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine

3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine (PubChem CID 58758491) has the molecular formula C19H42N6 and a molecular weight of 354.59 g/mol. Its IUPAC name is 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine
PubChem CID58758491
Molecular FormulaC19H42N6
Molecular Weight354.59 g/mol
Exact Mass354.35
IUPAC Name3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine
SMILESC[C@@H]1CNC[C@@H](CCCN)N[C@@H]2CCCC[C@H]2NCCN[C@@H](C)CN1
InChIInChI=1S/C19H42N6/c1-15-12-21-14-17(6-5-9-20)25-19-8-4-3-7-18(19)23-11-10-22-16(2)13-24-15/h15-19,21-25H,3-14,20H2,1-2H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeyFAFOXRGZAAUESW-RHQZKXFESA-N
XLogP0.14
TPSA86.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.59
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine 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
(1R,4S,12S,15R)-4,12-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
CID 59936349
dichloromanganese;3-[(1R,4S,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-4-yl]propan-1-amine;N-methyl-3-[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]propan-1-amine;(2S,5S,8R,11S,14R)-2,5,8,11,14-pentamethyl-1,4,7,10,13-pentazacyclopentadecane;3-[(1R,6R,11R,14S,19R)-2,5,12,15,18-pentazatricyclo[17.4.0.06,11]tricosan-14-yl]propan-1-amine;(2R,5S,8R,11S)-2,5,8,11-tetrakis(methoxymethyl)-1,4,7,10,13-pentazacyclopentadecane;(1R,4S,7R,10S,15R)-4,7,10-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;(4S,7R,10R)-4,7,10-trimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane;[(2S,8R,11S,14R)-8,11,14-tris(acetyloxymethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl acetate;dihydrochloride
CID 162299635
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
3-(1,4-diazepan-2-yl)propan-1-amine
CID 173025017
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
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
dichloromanganese;(1R,4S,7R,10S,15R)-4,7,10-tripentyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecane
CID 59891298
dichloromanganese;methane;4-[(2S)-1,4,7,10,13-pentazacyclopentadec-2-yl]butan-1-amine
CID 161252729

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine?
The IUPAC name of 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine (CID 58758491) is 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine.
What is the SMILES notation for 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine?
The canonical SMILES for 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine is C[C@@H]1CNC[C@@H](CCCN)N[C@@H]2CCCC[C@H]2NCCN[C@@H](C)CN1.
What is the InChIKey of 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine?
The InChIKey is FAFOXRGZAAUESW-RHQZKXFESA-N. The full InChI is InChI=1S/C19H42N6/c1-15-12-21-14-17(6-5-9-20)25-19-8-4-3-7-18(19)23-11-10-22-16(2)13-24-15/h15-19,21-25H,3-14,20H2,1-2H3/t15-,16+,17-,18-,19-/m1/s1.
What are the key properties of 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine?
3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine has a molecular weight of 354.59 g/mol, XLogP of 0.14, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-3-yl]propan-1-amine is sourced from PubChem (CID 58758491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).