[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate

C22H26N2O4 — CID 163160215

IUPAC[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
SMILESCOc1ccc2c(c1)C13CC4C(C5CC(C1=N2)N4C(C)C5CO)C3OC(C)=O
InChIInChI=1S/C22H26N2O4/c1-10-14(9-25)13-7-17-20-22(15-6-12(27-3)4-5-16(15)23-20)8-18(24(10)17)19(13)21(22)28-11(2)26/h4-6,10,13-14,17-19,21,25H,7-9H2,1-3H3
InChIKeyQRTSGQHCBPBPBT-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.05
Rot. Bonds3

About [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate

[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate (PubChem CID 163160215) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate.

Molecular Properties

Compound Name[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
PubChem CID163160215
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
SMILESCOc1ccc2c(c1)C13CC4C(C5CC(C1=N2)N4C(C)C5CO)C3OC(C)=O
InChIInChI=1S/C22H26N2O4/c1-10-14(9-25)13-7-17-20-22(15-6-12(27-3)4-5-16(15)23-20)8-18(24(10)17)19(13)21(22)28-11(2)26/h4-6,10,13-14,17-19,21,25H,7-9H2,1-3H3
InChIKeyQRTSGQHCBPBPBT-UHFFFAOYSA-N
XLogP2.05
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate with MolForge

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Related Compounds

[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042620
[(1R,10S,12R,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042621
[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 167996162
[(13E)-13-ethylidene-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 5479057
methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 101288210
1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one
CID 162854958
methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 74030970
[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate
CID 102278633
[(9R,10S,12S,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 91820293
6-acetyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 74930285
(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one
CID 101158543
2-[3-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl chloride
CID 87578848

Frequently Asked Questions

What is the IUPAC name of [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
The IUPAC name of [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate (CID 163160215) is [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate.
What is the SMILES notation for [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
The canonical SMILES for [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate is COc1ccc2c(c1)C13CC4C(C5CC(C1=N2)N4C(C)C5CO)C3OC(C)=O.
What is the InChIKey of [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
The InChIKey is QRTSGQHCBPBPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-10-14(9-25)13-7-17-20-22(15-6-12(27-3)4-5-16(15)23-20)8-18(24(10)17)19(13)21(22)28-11(2)26/h4-6,10,13-14,17-19,21,25H,7-9H2,1-3H3.
What are the key properties of [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate has a molecular weight of 382.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate is sourced from PubChem (CID 163160215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).