[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate

C21H30N2O3 — CID 134486939

IUPAC[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C21H30N2O3/c1-23-11-9-21-8-4-3-5-17(21)19(23)13-15-6-7-16(14-18(15)21)26-20(24)22-10-12-25-2/h6-7,14,17,19H,3-5,8-13H2,1-2H3,(H,22,24)/t17-,19+,21+/m0/s1
InChIKeyOZNMIGSWQZSRCV-FBBABVLZSA-N
MW358.48 g/mol
LogP3.11
Rot. Bonds4

About [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate

[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate (PubChem CID 134486939) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate
PubChem CID134486939
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C21H30N2O3/c1-23-11-9-21-8-4-3-5-17(21)19(23)13-15-6-7-16(14-18(15)21)26-20(24)22-10-12-25-2/h6-7,14,17,19H,3-5,8-13H2,1-2H3,(H,22,24)/t17-,19+,21+/m0/s1
InChIKeyOZNMIGSWQZSRCV-FBBABVLZSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate (CID 134486939) is [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.
What is the InChIKey of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate?
The InChIKey is OZNMIGSWQZSRCV-FBBABVLZSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-23-11-9-21-8-4-3-5-17(21)19(23)13-15-6-7-16(14-18(15)21)26-20(24)22-10-12-25-2/h6-7,14,17,19H,3-5,8-13H2,1-2H3,(H,22,24)/t17-,19+,21+/m0/s1.
What are the key properties of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate?
[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate has a molecular weight of 358.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 134486939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).