(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol

C19H22N2O2 — CID 14825777

IUPAC(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol
SMILESC[C@@]1(O)OCC2C3C[C@H]4c5[nH]c6ccccc6c5CC2N4CC31
InChIInChI=1S/C19H22N2O2/c1-19(22)14-8-21-16-7-12-10-4-2-3-5-15(10)20-18(12)17(21)6-11(14)13(16)9-23-19/h2-5,11,13-14,16-17,20,22H,6-9H2,1H3/t11?,13?,14?,16?,17-,19+/m0/s1
InChIKeyVDZMDAYPDAXEMB-BLAFCURNSA-N
MW310.40 g/mol
LogP2.44
Rot. Bonds

About (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol

(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol (PubChem CID 14825777) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol.

Molecular Properties

Compound Name(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol
PubChem CID14825777
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol
SMILESC[C@@]1(O)OCC2C3C[C@H]4c5[nH]c6ccccc6c5CC2N4CC31
InChIInChI=1S/C19H22N2O2/c1-19(22)14-8-21-16-7-12-10-4-2-3-5-15(10)20-18(12)17(21)6-11(14)13(16)9-23-19/h2-5,11,13-14,16-17,20,22H,6-9H2,1H3/t11?,13?,14?,16?,17-,19+/m0/s1
InChIKeyVDZMDAYPDAXEMB-BLAFCURNSA-N
XLogP2.44
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol with MolForge

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Related Compounds

(1S,15R,16R,20S)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid
CID 5318145
methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
CID 162916977
(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid
CID 118375312
[(1S,13S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 175754476
(12R)-12-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
CID 169319957
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (2S,3S,6S,12bS)-3-ethyl-2-(3-methoxy-3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 163185029
(1S,12S,13S,14R)-13-(dimethoxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene
CID 162944549
(1R,12S,13S,14R,19S,21S)-14-ethyl-9-[(1S,12S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
CID 101420890
(1R,9S,12S,13S,14S,19R,21S)-14-ethyl-9-[(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
CID 134716661
(1S,14S,15R,16R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dicarbonitrile
CID 102022651

Frequently Asked Questions

What is the IUPAC name of (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol?
The IUPAC name of (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol (CID 14825777) is (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol.
What is the SMILES notation for (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol?
The canonical SMILES for (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol is C[C@@]1(O)OCC2C3C[C@H]4c5[nH]c6ccccc6c5CC2N4CC31.
What is the InChIKey of (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol?
The InChIKey is VDZMDAYPDAXEMB-BLAFCURNSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-19(22)14-8-21-16-7-12-10-4-2-3-5-15(10)20-18(12)17(21)6-11(14)13(16)9-23-19/h2-5,11,13-14,16-17,20,22H,6-9H2,1H3/t11?,13?,14?,16?,17-,19+/m0/s1.
What are the key properties of (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol?
(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol has a molecular weight of 310.40 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol is sourced from PubChem (CID 14825777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).