(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene

C20H29NO3 — CID 162991085

IUPAC(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@]13C[C@H](OC)CC[C@H]1CCN3CCC2
InChIInChI=1S/C20H29NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h11-12,15-16H,4-10,13H2,1-3H3/t15-,16+,20-/m0/s1
InChIKeyWWSNDEDBKYMCDW-YRNRMSPPSA-N
MW331.46 g/mol
LogP3.37
Rot. Bonds3

About (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene

(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene (PubChem CID 162991085) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
PubChem CID162991085
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@]13C[C@H](OC)CC[C@H]1CCN3CCC2
InChIInChI=1S/C20H29NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h11-12,15-16H,4-10,13H2,1-3H3/t15-,16+,20-/m0/s1
InChIKeyWWSNDEDBKYMCDW-YRNRMSPPSA-N
XLogP3.37
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,13bS)-11-methoxy-12-propan-2-yloxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline
CID 72793457
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
4,17-dimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraen-5-ol
CID 162914620
20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
CID 102115609
(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
CID 638514
(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one
CID 71730310
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
CID 22295116
5,5-ditert-butyl-3-methoxy-7,8-dihydro-6H-naphthalen-2-ol
CID 59818056
(1R,10R,12R)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene
CID 162892215
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
[(3R,4aS,5S,13bS)-3,11,12-trimethoxy-6-oxo-1,2,3,4,4a,5,8,9-octahydroindolo[7a,1-a]isoquinolin-5-yl] 4-methylbenzenesulfonate
CID 93286436
5,16-dimethoxy-10-azatetracyclo[8.7.0.01,13.03,8]heptadeca-3,5,7,13-tetraen-6-ol
CID 163105271

Frequently Asked Questions

What is the IUPAC name of (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene?
The IUPAC name of (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene (CID 162991085) is (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene.
What is the SMILES notation for (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene?
The canonical SMILES for (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene is COc1cc2c(cc1OC)[C@]13C[C@H](OC)CC[C@H]1CCN3CCC2.
What is the InChIKey of (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene?
The InChIKey is WWSNDEDBKYMCDW-YRNRMSPPSA-N. The full InChI is InChI=1S/C20H29NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h11-12,15-16H,4-10,13H2,1-3H3/t15-,16+,20-/m0/s1.
What are the key properties of (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene?
(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene has a molecular weight of 331.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene is sourced from PubChem (CID 162991085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).