[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]oxy-(oxetan-3-ylamino)methanol

C18H24N6O3 — CID 137099939

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]oxy-(oxetan-3-ylamino)methanol
SMILESCCC1CC(OC(O)NC2COC2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H24N6O3/c1-2-10-5-12(27-18(25)21-11-8-26-9-11)6-13(10)17-23-22-15-7-20-16-14(24(15)17)3-4-19-16/h3-4,7,10-13,18-19,21,25H,2,5-6,8-9H2,1H3
InChIKeyAWGRRVRSBKDICP-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.16
Rot. Bonds6

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]oxy-(oxetan-3-ylamino)methanol

[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]oxy-(oxetan-3-ylamino)methanol (PubChem CID 137099939) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 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]oxy-(oxetan-3-ylamino)methanol.

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]oxy-(oxetan-3-ylamino)methanol
PubChem CID137099939
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
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]oxy-(oxetan-3-ylamino)methanol
SMILESCCC1CC(OC(O)NC2COC2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H24N6O3/c1-2-10-5-12(27-18(25)21-11-8-26-9-11)6-13(10)17-23-22-15-7-20-16-14(24(15)17)3-4-19-16/h3-4,7,10-13,18-19,21,25H,2,5-6,8-9H2,1H3
InChIKeyAWGRRVRSBKDICP-UHFFFAOYSA-N
XLogP1.16
TPSA109.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

12-[4-(2,2-difluoroethoxy)-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137047777
[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
12-[(1S,2R,4R)-2-ethyl-4-pyrazin-2-yloxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383226
propan-2-yl 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]carbamate
CID 137143300
12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137190596
4-[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]oxythiane 1,1-dioxide
CID 137131608
[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-cyanopiperidine-1-carboxylate
CID 137156919
[(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-[3-(dimethylamino)propyl]carbamate
CID 136643698
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
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]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
CID 137161430
5-[[(1R,3S)-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]amino]pyrazine-2-carbonitrile;5-[[(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]amino]pyrazine-2-carbonitrile
CID 158359538
[5-[[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]methyl]-1,2,4-oxadiazol-3-yl]methanol
CID 137032568

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]oxy-(oxetan-3-ylamino)methanol?
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]oxy-(oxetan-3-ylamino)methanol (CID 137099939) 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]oxy-(oxetan-3-ylamino)methanol.
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]oxy-(oxetan-3-ylamino)methanol?
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]oxy-(oxetan-3-ylamino)methanol is CCC1CC(OC(O)NC2COC2)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]oxy-(oxetan-3-ylamino)methanol?
The InChIKey is AWGRRVRSBKDICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-2-10-5-12(27-18(25)21-11-8-26-9-11)6-13(10)17-23-22-15-7-20-16-14(24(15)17)3-4-19-16/h3-4,7,10-13,18-19,21,25H,2,5-6,8-9H2,1H3.
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]oxy-(oxetan-3-ylamino)methanol?
[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]oxy-(oxetan-3-ylamino)methanol has a molecular weight of 372.43 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]oxy-(oxetan-3-ylamino)methanol is sourced from PubChem (CID 137099939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).