methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate

C21H26N2O2 — CID 173225907

IUPACmethyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate
SMILESCCC1C[C@@H]2C[C@H]3c4[nH]c5cccc(C(=O)OC)c5c4CCN(C2)[C@@H]13
InChIInChI=1S/C21H26N2O2/c1-3-13-9-12-10-16-19-14(7-8-23(11-12)20(13)16)18-15(21(24)25-2)5-4-6-17(18)22-19/h4-6,12-13,16,20,22H,3,7-11H2,1-2H3/t12-,13?,16+,20+/m1/s1
InChIKeyVMDCWIAMMWIJSQ-XFFRPQDVSA-N
MW338.45 g/mol
LogP3.71
Rot. Bonds2

About methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate

methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate (PubChem CID 173225907) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate
PubChem CID173225907
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate
SMILESCCC1C[C@@H]2C[C@H]3c4[nH]c5cccc(C(=O)OC)c5c4CCN(C2)[C@@H]13
InChIInChI=1S/C21H26N2O2/c1-3-13-9-12-10-16-19-14(7-8-23(11-12)20(13)16)18-15(21(24)25-2)5-4-6-17(18)22-19/h4-6,12-13,16,20,22H,3,7-11H2,1-2H3/t12-,13?,16+,20+/m1/s1
InChIKeyVMDCWIAMMWIJSQ-XFFRPQDVSA-N
XLogP3.71
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate with MolForge

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Related Compounds

17-ethyl-N,N-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-7-carboxamide
CID 172506207
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-ol
CID 162901586
(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 69029446
(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl) N-benzylcarbamate
CID 71482777
(1R,15S,17S)-7-chloro-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 169319952
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-amine
CID 172506215
(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 172506249
4-[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]-6-methoxy-1H-pyridin-2-one
CID 172506155
methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 163106398
bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride
CID 161411981
2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid
CID 71482930

Frequently Asked Questions

What is the IUPAC name of methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate?
The IUPAC name of methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate (CID 173225907) is methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate.
What is the SMILES notation for methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate?
The canonical SMILES for methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate is CCC1C[C@@H]2C[C@H]3c4[nH]c5cccc(C(=O)OC)c5c4CCN(C2)[C@@H]13.
What is the InChIKey of methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate?
The InChIKey is VMDCWIAMMWIJSQ-XFFRPQDVSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-13-9-12-10-16-19-14(7-8-23(11-12)20(13)16)18-15(21(24)25-2)5-4-6-17(18)22-19/h4-6,12-13,16,20,22H,3,7-11H2,1-2H3/t12-,13?,16+,20+/m1/s1.
What are the key properties of methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate?
methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,15R,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-8-carboxylate is sourced from PubChem (CID 173225907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).