[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate

C22H34N2O4 — CID 138671887

IUPAC[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
SMILESCOCCOCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C22H34N2O4/c1-22-9-5-3-4-6-17(20(22)23)14-16-7-8-18(15-19(16)22)28-21(25)24-10-11-27-13-12-26-2/h7-8,15,17,20H,3-6,9-14,23H2,1-2H3,(H,24,25)/t17-,20-,22+/m0/s1
InChIKeyFAZDCCFKVKEJGO-RBDMOPTHSA-N
MW390.52 g/mol
LogP3.16
Rot. Bonds7

About [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate

[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate (PubChem CID 138671887) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
PubChem CID138671887
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
SMILESCOCCOCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C22H34N2O4/c1-22-9-5-3-4-6-17(20(22)23)14-16-7-8-18(15-19(16)22)28-21(25)24-10-11-27-13-12-26-2/h7-8,15,17,20H,3-6,9-14,23H2,1-2H3,(H,24,25)/t17-,20-,22+/m0/s1
InChIKeyFAZDCCFKVKEJGO-RBDMOPTHSA-N
XLogP3.16
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
The IUPAC name of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate (CID 138671887) is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate.
What is the SMILES notation for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
The canonical SMILES for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate is COCCOCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
The InChIKey is FAZDCCFKVKEJGO-RBDMOPTHSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-22-9-5-3-4-6-17(20(22)23)14-16-7-8-18(15-19(16)22)28-21(25)24-10-11-27-13-12-26-2/h7-8,15,17,20H,3-6,9-14,23H2,1-2H3,(H,24,25)/t17-,20-,22+/m0/s1.
What are the key properties of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate?
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate is sourced from PubChem (CID 138671887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).