9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one

C21H18N2O3 — CID 132511156

IUPAC9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one
SMILESCOc1cc2c3c(c4c5ccccc5n(C)c4c2cc1OC)CNC3=O
InChIInChI=1S/C21H18N2O3/c1-23-15-7-5-4-6-11(15)18-14-10-22-21(24)19(14)12-8-16(25-2)17(26-3)9-13(12)20(18)23/h4-9H,10H2,1-3H3,(H,22,24)
InChIKeyGUNZPWDLIDWBLU-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.75
Rot. Bonds2

About 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one

9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one (PubChem CID 132511156) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one.

Molecular Properties

Compound Name9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one
PubChem CID132511156
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one
SMILESCOc1cc2c3c(c4c5ccccc5n(C)c4c2cc1OC)CNC3=O
InChIInChI=1S/C21H18N2O3/c1-23-15-7-5-4-6-11(15)18-14-10-22-21(24)19(14)12-8-16(25-2)17(26-3)9-13(12)20(18)23/h4-9H,10H2,1-3H3,(H,22,24)
InChIKeyGUNZPWDLIDWBLU-UHFFFAOYSA-N
XLogP3.75
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one with MolForge

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Related Compounds

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CID 67874484
3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
CID 23378546
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CID 25070297
3-[3-(dimethylamino)propyl]-6,7-dimethoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
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16-hydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
CID 19917815
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 59050372
(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one
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CID 58993292
3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 155736991
(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
CID 143835447

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one?
The IUPAC name of 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one (CID 132511156) is 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one.
What is the SMILES notation for 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one?
The canonical SMILES for 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one is COc1cc2c3c(c4c5ccccc5n(C)c4c2cc1OC)CNC3=O.
What is the InChIKey of 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one?
The InChIKey is GUNZPWDLIDWBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-23-15-7-5-4-6-11(15)18-14-10-22-21(24)19(14)12-8-16(25-2)17(26-3)9-13(12)20(18)23/h4-9H,10H2,1-3H3,(H,22,24).
What are the key properties of 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one?
9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one has a molecular weight of 346.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaen-5-one is sourced from PubChem (CID 132511156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).