[(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate

C22H30N2O4 — CID 10200175

IUPAC[(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate
SMILESCCN1CC[C@@]23C=C[C@H](OC(=O)N(CC)CC)C[C@@H]2Oc2c(O)ccc(c23)C1
InChIInChI=1S/C22H30N2O4/c1-4-23-12-11-22-10-9-16(27-21(26)24(5-2)6-3)13-18(22)28-20-17(25)8-7-15(14-23)19(20)22/h7-10,16,18,25H,4-6,11-14H2,1-3H3/t16-,18-,22-/m0/s1
InChIKeyVOMPZZCUZFKZER-ZJBJCVSYSA-N
MW386.49 g/mol
LogP3.42
Rot. Bonds4

About [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate

[(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate (PubChem CID 10200175) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate
PubChem CID10200175
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate
SMILESCCN1CC[C@@]23C=C[C@H](OC(=O)N(CC)CC)C[C@@H]2Oc2c(O)ccc(c23)C1
InChIInChI=1S/C22H30N2O4/c1-4-23-12-11-22-10-9-16(27-21(26)24(5-2)6-3)13-18(22)28-20-17(25)8-7-15(14-23)19(20)22/h7-10,16,18,25H,4-6,11-14H2,1-3H3/t16-,18-,22-/m0/s1
InChIKeyVOMPZZCUZFKZER-ZJBJCVSYSA-N
XLogP3.42
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate with MolForge

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Related Compounds

[(1S,12S,14R)-4-ethyl-14-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] N,N-dimethylcarbamate
CID 10291898
[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-naphthalen-1-ylcarbamate
CID 10203755
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] propanoate
CID 16667186
(2S)-7-[[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 58235476
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 16666594
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
diethyl 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methylidene]propanedioate
CID 69417150
5-O-tert-butyl 1-O-[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
CID 58235480
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-(1-phenylethyl)carbamate
CID 58027987
(1S,13S,15R)-4-methyl-12-oxa-4-azatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,16-tetraene-10,15-diol
CID 53230673

Frequently Asked Questions

What is the IUPAC name of [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate?
The IUPAC name of [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate (CID 10200175) is [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate?
The canonical SMILES for [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate is CCN1CC[C@@]23C=C[C@H](OC(=O)N(CC)CC)C[C@@H]2Oc2c(O)ccc(c23)C1.
What is the InChIKey of [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate?
The InChIKey is VOMPZZCUZFKZER-ZJBJCVSYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-23-12-11-22-10-9-16(27-21(26)24(5-2)6-3)13-18(22)28-20-17(25)8-7-15(14-23)19(20)22/h7-10,16,18,25H,4-6,11-14H2,1-3H3/t16-,18-,22-/m0/s1.
What are the key properties of [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate?
[(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate has a molecular weight of 386.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S,14R)-4-ethyl-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N,N-diethylcarbamate is sourced from PubChem (CID 10200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).