(1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene

C21H28N2O — CID 21146126

IUPAC(1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILESCC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC)ccc5n4C)CCN(C2)[C@@H]13
InChIInChI=1S/C21H28N2O/c1-4-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(24-3)5-6-19(17)22(2)21(16)18/h5-6,11,13-14,18,20H,4,7-10,12H2,1-3H3/t13-,14+,18-,20+/m1/s1
InChIKeyGZIPIZQXYGKJCX-MKKLKVPQSA-N
MW324.47 g/mol
LogP3.95
Rot. Bonds2

About (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene

(1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene (PubChem CID 21146126) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name(1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
PubChem CID21146126
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILESCC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC)ccc5n4C)CCN(C2)[C@@H]13
InChIInChI=1S/C21H28N2O/c1-4-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(24-3)5-6-19(17)22(2)21(16)18/h5-6,11,13-14,18,20H,4,7-10,12H2,1-3H3/t13-,14+,18-,20+/m1/s1
InChIKeyGZIPIZQXYGKJCX-MKKLKVPQSA-N
XLogP3.95
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene (CID 21146126) is (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene is CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(OC)ccc5n4C)CCN(C2)[C@@H]13.
What is the InChIKey of (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The InChIKey is GZIPIZQXYGKJCX-MKKLKVPQSA-N. The full InChI is InChI=1S/C21H28N2O/c1-4-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(24-3)5-6-19(17)22(2)21(16)18/h5-6,11,13-14,18,20H,4,7-10,12H2,1-3H3/t13-,14+,18-,20+/m1/s1.
What are the key properties of (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
(1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene has a molecular weight of 324.47 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 21146126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).