(1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine

C15H20N6 — CID 136994704

IUPAC(1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
SMILESCC[C@H]1C[C@@H](N)C[C@]1(C)c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H20N6/c1-3-9-6-10(16)7-15(9,2)14-20-19-12-8-18-13-11(21(12)14)4-5-17-13/h4-5,8-10,17H,3,6-7,16H2,1-2H3/t9-,10+,15-/m0/s1
InChIKeyLDHAOTZIMOMTGC-WMFXKJRFSA-N
MW284.37 g/mol
LogP2.01
Rot. Bonds2

About (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine

(1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine (PubChem CID 136994704) has the molecular formula C15H20N6 and a molecular weight of 284.37 g/mol. Its IUPAC name is (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
PubChem CID136994704
Molecular FormulaC15H20N6
Molecular Weight284.37 g/mol
Exact Mass284.17
IUPAC Name(1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
SMILESCC[C@H]1C[C@@H](N)C[C@]1(C)c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H20N6/c1-3-9-6-10(16)7-15(9,2)14-20-19-12-8-18-13-11(21(12)14)4-5-17-13/h4-5,8-10,17H,3,6-7,16H2,1-2H3/t9-,10+,15-/m0/s1
InChIKeyLDHAOTZIMOMTGC-WMFXKJRFSA-N
XLogP2.01
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 147419545
(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
CID 137078870
12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 146692690
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
CID 136994711
(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
12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137213417
12-[(2R,4S)-4-azido-2-ethylpyrrolidin-1-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
CID 162176093
cis-(1S,3R)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
CID 58557534
1-[(1R,4R)-3,3-dimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]cyclopropane-1-sulfonamide
CID 160949875
1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
CID 137072840
12-(4-pyrrol-1-yl-1-bicyclo[2.2.2]octanyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383322
12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137466181

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
The IUPAC name of (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine (CID 136994704) is (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine.
What is the SMILES notation for (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
The canonical SMILES for (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine is CC[C@H]1C[C@@H](N)C[C@]1(C)c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
The InChIKey is LDHAOTZIMOMTGC-WMFXKJRFSA-N. The full InChI is InChI=1S/C15H20N6/c1-3-9-6-10(16)7-15(9,2)14-20-19-12-8-18-13-11(21(12)14)4-5-17-13/h4-5,8-10,17H,3,6-7,16H2,1-2H3/t9-,10+,15-/m0/s1.
What are the key properties of (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?
(1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine has a molecular weight of 284.37 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine is sourced from PubChem (CID 136994704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).