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

C22H27N7O2 — CID 137161430

IUPACN-[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
SMILESCCC1CC(N(Cc2cc(C)on2)C2COC2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H27N7O2/c1-3-14-7-16(28(17-11-30-12-17)10-15-6-13(2)31-27-15)8-18(14)22-26-25-20-9-24-21-19(29(20)22)4-5-23-21/h4-6,9,14,16-18,23H,3,7-8,10-12H2,1-2H3
InChIKeyUNKHOYNWDKHTQR-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 137161430) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID137161430
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-[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
SMILESCCC1CC(N(Cc2cc(C)on2)C2COC2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C22H27N7O2/c1-3-14-7-16(28(17-11-30-12-17)10-15-6-13(2)31-27-15)8-18(14)22-26-25-20-9-24-21-19(29(20)22)4-5-23-21/h4-6,9,14,16-18,23H,3,7-8,10-12H2,1-2H3
InChIKeyUNKHOYNWDKHTQR-UHFFFAOYSA-N
XLogP3.08
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[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
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-(2-hydroxyethyl)cyclopropanesulfonamide
CID 137090050
[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
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
[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
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
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
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
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-[(1S,2R,4S)-2-ethyl-4-[[(2R)-2-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158984960
5-[2-[(1R,3S,4R)-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]ethoxy]pyrazine-2-carbonitrile
CID 137466117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CC(N(Cc2cc(C)on2)C2COC2)CC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 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?
The InChIKey is UNKHOYNWDKHTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-3-14-7-16(28(17-11-30-12-17)10-15-6-13(2)31-27-15)8-18(14)22-26-25-20-9-24-21-19(29(20)22)4-5-23-21/h4-6,9,14,16-18,23H,3,7-8,10-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 421.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137161430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).