(1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene

C19H27NO3 — CID 59721543

IUPAC(1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@H]1CC3OC3(CC(C)C)CN1CC2
InChIInChI=1S/C19H27NO3/c1-12(2)10-19-11-20-6-5-13-7-16(21-3)17(22-4)8-14(13)15(20)9-18(19)23-19/h7-8,12,15,18H,5-6,9-11H2,1-4H3/t15-,18?,19?/m1/s1
InChIKeyQWNFDBXELGMFCV-VNCLNFNDSA-N
MW317.43 g/mol
LogP3.19
Rot. Bonds4

About (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene

(1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene (PubChem CID 59721543) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene
PubChem CID59721543
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@H]1CC3OC3(CC(C)C)CN1CC2
InChIInChI=1S/C19H27NO3/c1-12(2)10-19-11-20-6-5-13-7-16(21-3)17(22-4)8-14(13)15(20)9-18(19)23-19/h7-8,12,15,18H,5-6,9-11H2,1-4H3/t15-,18?,19?/m1/s1
InChIKeyQWNFDBXELGMFCV-VNCLNFNDSA-N
XLogP3.19
TPSA34.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,11bR)-9,10-dimethoxy-2-methyl-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinoline
CID 14945904
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(11bS)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
CID 53231573
(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
CID 53231467
(2S,3R,11bR)-9,10-dimethoxy-2,3-bis(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 10643203
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
9,10-dimethoxy-3-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;methane;2-methylpropane
CID 143406478
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
[(2R,11bS)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methanamine
CID 71112848
(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971

Frequently Asked Questions

What is the IUPAC name of (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene?
The IUPAC name of (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene (CID 59721543) is (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene.
What is the SMILES notation for (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene?
The canonical SMILES for (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene is COc1cc2c(cc1OC)[C@H]1CC3OC3(CC(C)C)CN1CC2.
What is the InChIKey of (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene?
The InChIKey is QWNFDBXELGMFCV-VNCLNFNDSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)10-19-11-20-6-5-13-7-16(21-3)17(22-4)8-14(13)15(20)9-18(19)23-19/h7-8,12,15,18H,5-6,9-11H2,1-4H3/t15-,18?,19?/m1/s1.
What are the key properties of (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene?
(1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene has a molecular weight of 317.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,5-dimethoxy-12-(2-methylpropyl)-13-oxa-10-azatetracyclo[8.5.0.02,7.012,14]pentadeca-2,4,6-triene is sourced from PubChem (CID 59721543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).