(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene

C22H33NO — CID 101098050

IUPAC(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
SMILESCC(C)[C@H]1c2ccccc2CN2C1OC1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C22H33NO/c1-14(2)20-17-9-7-6-8-16(17)13-23-21(20)24-19-12-15(3)10-11-18(19)22(23,4)5/h6-9,14-15,18-21H,10-13H2,1-5H3/t15-,18-,19?,20+,21?/m1/s1
InChIKeyNMDOLALFPZAAPL-AOKOXZKVSA-N
MW327.51 g/mol
LogP5.18
Rot. Bonds1

About (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene

(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene (PubChem CID 101098050) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene.

Molecular Properties

Compound Name(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
PubChem CID101098050
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
SMILESCC(C)[C@H]1c2ccccc2CN2C1OC1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C22H33NO/c1-14(2)20-17-9-7-6-8-16(17)13-23-21(20)24-19-12-15(3)10-11-18(19)22(23,4)5/h6-9,14-15,18-21H,10-13H2,1-5H3/t15-,18-,19?,20+,21?/m1/s1
InChIKeyNMDOLALFPZAAPL-AOKOXZKVSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The IUPAC name of (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene (CID 101098050) is (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene.
What is the SMILES notation for (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The canonical SMILES for (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene is CC(C)[C@H]1c2ccccc2CN2C1OC1C[C@H](C)CC[C@H]1C2(C)C.
What is the InChIKey of (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The InChIKey is NMDOLALFPZAAPL-AOKOXZKVSA-N. The full InChI is InChI=1S/C22H33NO/c1-14(2)20-17-9-7-6-8-16(17)13-23-21(20)24-19-12-15(3)10-11-18(19)22(23,4)5/h6-9,14-15,18-21H,10-13H2,1-5H3/t15-,18-,19?,20+,21?/m1/s1.
What are the key properties of (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene has a molecular weight of 327.51 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene is sourced from PubChem (CID 101098050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).