(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

C21H22N4O — CID 102022651

IUPAC(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
SMILESC[C@@]1(C#N)OCC[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3[C@H](C#N)[C@@H]21
InChIInChI=1S/C21H22N4O/c1-21(12-23)19-13(7-9-26-21)10-17-20-15(6-8-25(17)18(19)11-22)14-4-2-3-5-16(14)24-20/h2-5,13,17-19,24H,6-10H2,1H3/t13-,17-,18+,19+,21-/m0/s1
InChIKeyRVSHCMIBKFBTCW-KCGMMCBWSA-N
MW346.43 g/mol
LogP3.30
Rot. Bonds

About (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

(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 (PubChem CID 102022651) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102022651
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESC[C@@]1(C#N)OCC[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3[C@H](C#N)[C@@H]21
InChIInChI=1S/C21H22N4O/c1-21(12-23)19-13(7-9-26-21)10-17-20-15(6-8-25(17)18(19)11-22)14-4-2-3-5-16(14)24-20/h2-5,13,17-19,24H,6-10H2,1H3/t13-,17-,18+,19+,21-/m0/s1
InChIKeyRVSHCMIBKFBTCW-KCGMMCBWSA-N
XLogP3.30
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 10957714
(2R,3R,5R,6R)-5-acetyl-7,17-diazapentacyclo[8.7.0.02,7.03,5.011,16]heptadeca-1(10),11,13,15-tetraene-6-carbonitrile
CID 10661247
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
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(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6954834
(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol
CID 163186858
(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
CID 139095869
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
CID 10990953
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
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(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile
CID 132522334
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(C#N)OCC[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3[C@H](C#N)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is RVSHCMIBKFBTCW-KCGMMCBWSA-N. The full InChI is InChI=1S/C21H22N4O/c1-21(12-23)19-13(7-9-26-21)10-17-20-15(6-8-25(17)18(19)11-22)14-4-2-3-5-16(14)24-20/h2-5,13,17-19,24H,6-10H2,1H3/t13-,17-,18+,19+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.43 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102022651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).