1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone

C22H30N2O2 — CID 22296362

IUPAC1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone
SMILESCC[C@@H]1[C@@H]2CCN3CC[C@@]4(Cc5ccc(OC)cc5N(C(C)=O)[C@@H]4C2)[C@@H]13
InChIInChI=1S/C22H30N2O2/c1-4-18-15-7-9-23-10-8-22(21(18)23)13-16-5-6-17(26-3)12-19(16)24(14(2)25)20(22)11-15/h5-6,12,15,18,20-21H,4,7-11,13H2,1-3H3/t15-,18-,20-,21-,22+/m1/s1
InChIKeyAFGGAXVZNJUNFY-YKUXJPPJSA-N
MW354.49 g/mol
LogP3.48
Rot. Bonds2

About 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone

1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone (PubChem CID 22296362) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone
PubChem CID22296362
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone
SMILESCC[C@@H]1[C@@H]2CCN3CC[C@@]4(Cc5ccc(OC)cc5N(C(C)=O)[C@@H]4C2)[C@@H]13
InChIInChI=1S/C22H30N2O2/c1-4-18-15-7-9-23-10-8-22(21(18)23)13-16-5-6-17(26-3)12-19(16)24(14(2)25)20(22)11-15/h5-6,12,15,18,20-21H,4,7-11,13H2,1-3H3/t15-,18-,20-,21-,22+/m1/s1
InChIKeyAFGGAXVZNJUNFY-YKUXJPPJSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone with MolForge

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Related Compounds

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CID 163008449
1-(1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl)ethanone
CID 163008448
1-acetyl-4-amino-6-methoxy-2,3-dihydroquinoline-4-carboxylic acid
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butyl (4R)-4-ethyl-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
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1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone?
The IUPAC name of 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone (CID 22296362) is 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone.
What is the SMILES notation for 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone?
The canonical SMILES for 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone is CC[C@@H]1[C@@H]2CCN3CC[C@@]4(Cc5ccc(OC)cc5N(C(C)=O)[C@@H]4C2)[C@@H]13.
What is the InChIKey of 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone?
The InChIKey is AFGGAXVZNJUNFY-YKUXJPPJSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-18-15-7-9-23-10-8-22(21(18)23)13-16-5-6-17(26-3)12-19(16)24(14(2)25)20(22)11-15/h5-6,12,15,18,20-21H,4,7-11,13H2,1-3H3/t15-,18-,20-,21-,22+/m1/s1.
What are the key properties of 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone?
1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone has a molecular weight of 354.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone is sourced from PubChem (CID 22296362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).