(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol

C20H24N2O2 — CID 162951050

IUPAC(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol
SMILESC[C@H]1O[C@@H](O)C[C@@H]2C[C@H]3c4c(c5ccccc5n4C=C21)CCN3C
InChIInChI=1S/C20H24N2O2/c1-12-16-11-22-17-6-4-3-5-14(17)15-7-8-21(2)18(20(15)22)9-13(16)10-19(23)24-12/h3-6,11-13,18-19,23H,7-10H2,1-2H3/t12-,13+,18+,19-/m1/s1
InChIKeyMVMXPDLFSBPOJK-MTZMYHNQSA-N
MW324.42 g/mol
LogP3.16
Rot. Bonds

About (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol

(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol (PubChem CID 162951050) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol.

Molecular Properties

Compound Name(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol
PubChem CID162951050
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol
SMILESC[C@H]1O[C@@H](O)C[C@@H]2C[C@H]3c4c(c5ccccc5n4C=C21)CCN3C
InChIInChI=1S/C20H24N2O2/c1-12-16-11-22-17-6-4-3-5-14(17)15-7-8-21(2)18(20(15)22)9-13(16)10-19(23)24-12/h3-6,11-13,18-19,23H,7-10H2,1-2H3/t12-,13+,18+,19-/m1/s1
InChIKeyMVMXPDLFSBPOJK-MTZMYHNQSA-N
XLogP3.16
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol with MolForge

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Related Compounds

(2R,4S,6R,8S)-5-ethylidene-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13,15,17-tetraen-4-ol
CID 162972164
(2S,5S)-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-ol
CID 639317
[(12S,14S,15Z,18R,19R)-15-ethylidene-18-methoxy-11-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20)-tetraen-19-yl]methanol
CID 101288245
16-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
CID 72724645
9-[3-(1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-5-(3,5-diphenylphenyl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58663611
(15R,19S)-16-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 67736845
1,9-dimethyl-2-propyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58793158
14-hydroxy-6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 611682
12-ethyl-2-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 171986129
16-methyl-5-propan-2-yl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene
CID 24864740
(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 101360911
9-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58663548

Frequently Asked Questions

What is the IUPAC name of (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol?
The IUPAC name of (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol (CID 162951050) is (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol.
What is the SMILES notation for (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol?
The canonical SMILES for (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol is C[C@H]1O[C@@H](O)C[C@@H]2C[C@H]3c4c(c5ccccc5n4C=C21)CCN3C.
What is the InChIKey of (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol?
The InChIKey is MVMXPDLFSBPOJK-MTZMYHNQSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-12-16-11-22-17-6-4-3-5-14(17)15-7-8-21(2)18(20(15)22)9-13(16)10-19(23)24-12/h3-6,11-13,18-19,23H,7-10H2,1-2H3/t12-,13+,18+,19-/m1/s1.
What are the key properties of (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol?
(12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol has a molecular weight of 324.42 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,14S,16R,18R)-11,18-dimethyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),19-pentaen-16-ol is sourced from PubChem (CID 162951050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).