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

C18H24N6O2 — CID 137143300

IUPACpropan-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
SMILESCCC1CC(NC(=O)OC(C)C)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H24N6O2/c1-4-11-7-12(21-18(25)26-10(2)3)8-13(11)17-23-22-15-9-20-16-14(24(15)17)5-6-19-16/h5-6,9-13,19H,4,7-8H2,1-3H3,(H,21,25)
InChIKeyLLEKRFCOLUTUED-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.01
Rot. Bonds4

About 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

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 (PubChem CID 137143300) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID137143300
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Namepropan-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
SMILESCCC1CC(NC(=O)OC(C)C)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C18H24N6O2/c1-4-11-7-12(21-18(25)26-10(2)3)8-13(11)17-23-22-15-9-20-16-14(24(15)17)5-6-19-16/h5-6,9-13,19H,4,7-8H2,1-3H3,(H,21,25)
InChIKeyLLEKRFCOLUTUED-UHFFFAOYSA-N
XLogP3.01
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]cyclopropanecarboxamide
CID 136009585
2-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]acetamide
CID 136198876
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-carboxamide
CID 136198894
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]piperidine-1-sulfonamide
CID 136199008
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
CID 137028283
2-cyclopropyl-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]acetamide
CID 136009345
cis-(1S,3R)-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 136198793
(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)-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
CID 136009207
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
(3S,4R)-3-ethyl-4-(6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 136009251
(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)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 136009269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CC(NC(=O)OC(C)C)CC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 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?
The InChIKey is LLEKRFCOLUTUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-4-11-7-12(21-18(25)26-10(2)3)8-13(11)17-23-22-15-9-20-16-14(24(15)17)5-6-19-16/h5-6,9-13,19H,4,7-8H2,1-3H3,(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 356.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137143300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).