[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] N-methyl-N-(oxetan-3-yl)carbamate

C19H24N6O3 — CID 137158358

IUPAC[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] N-methyl-N-(oxetan-3-yl)carbamate
SMILESCCC1CC(OC(=O)N(C)C2COC2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24N6O3/c1-3-11-6-13(28-19(26)24(2)12-9-27-10-12)7-14(11)18-23-22-16-8-21-17-15(25(16)18)4-5-20-17/h4-5,8,11-14,20H,3,6-7,9-10H2,1-2H3
InChIKeyFJDLWLQOTJKDSD-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.35
Rot. Bonds4

About [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] N-methyl-N-(oxetan-3-yl)carbamate

[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] N-methyl-N-(oxetan-3-yl)carbamate (PubChem CID 137158358) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is [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] N-methyl-N-(oxetan-3-yl)carbamate.

Molecular Properties

Compound Name[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] N-methyl-N-(oxetan-3-yl)carbamate
PubChem CID137158358
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name[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] N-methyl-N-(oxetan-3-yl)carbamate
SMILESCCC1CC(OC(=O)N(C)C2COC2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24N6O3/c1-3-11-6-13(28-19(26)24(2)12-9-27-10-12)7-14(11)18-23-22-16-8-21-17-15(25(16)18)4-5-20-17/h4-5,8,11-14,20H,3,6-7,9-10H2,1-2H3
InChIKeyFJDLWLQOTJKDSD-UHFFFAOYSA-N
XLogP2.35
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,3R,4S)-3-ethyl-4-[5-methyl-4-[2-(methylideneamino)-1H-pyrrol-3-yl]-1,2,4-triazol-3-yl]cyclopentyl] 3-fluoroazetidine-1-carboxylate
CID 129131176
12-[(1S,2R,4R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136009232
N-[(1S,3R,4S)-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]-N-(4,4,4-trifluorobutyl)oxetan-3-amine
CID 136009235
[(1S,3R,4S)-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] 4,4-difluorobutanoate
CID 136009270
12-[(1S,2R,4R)-2-ethyl-4-(3,3,3-trifluoropropoxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136009277
[(1S,3R,4S)-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] 4,4,4-trifluorobutanoate
CID 136009296
[(1S,3R,4S)-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] 3-fluoroazetidine-1-carboxylate
CID 136009303
12-[(1S,2R,4R)-4-(4,4-difluorocyclohexyl)oxy-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136009305
[(1R,3R,4S)-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] 4,4,4-trifluorobutanoate
CID 136009318
[(1S,3R,4S)-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] 3,3-difluoroazetidine-1-carboxylate
CID 136009380
N-[(1S,3R)-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]-N-(4,4,4-trifluorobutyl)acetamide
CID 136009391
12-[(1R,2R,4R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136009398

Frequently Asked Questions

What is the IUPAC name of [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] N-methyl-N-(oxetan-3-yl)carbamate?
The IUPAC name of [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] N-methyl-N-(oxetan-3-yl)carbamate (CID 137158358) is [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] N-methyl-N-(oxetan-3-yl)carbamate.
What is the SMILES notation for [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] N-methyl-N-(oxetan-3-yl)carbamate?
The canonical SMILES for [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] N-methyl-N-(oxetan-3-yl)carbamate is CCC1CC(OC(=O)N(C)C2COC2)CC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of [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] N-methyl-N-(oxetan-3-yl)carbamate?
The InChIKey is FJDLWLQOTJKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-3-11-6-13(28-19(26)24(2)12-9-27-10-12)7-14(11)18-23-22-16-8-21-17-15(25(16)18)4-5-20-17/h4-5,8,11-14,20H,3,6-7,9-10H2,1-2H3.
What are the key properties of [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] N-methyl-N-(oxetan-3-yl)carbamate?
[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] N-methyl-N-(oxetan-3-yl)carbamate has a molecular weight of 384.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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] N-methyl-N-(oxetan-3-yl)carbamate is sourced from PubChem (CID 137158358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).