(1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride

C22H28ClN3O2 — CID 3061397

IUPAC(1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride
SMILESCCNC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-3-23-22(26)18-12-27-13(2)17-11-25-9-8-15-14-6-4-5-7-19(14)24-21(15)20(25)10-16(17)18;/h4-7,12-13,16-17,20,24H,3,8-11H2,1-2H3,(H,23,26);1H/t13-,16-,17+,20-;/m0./s1
InChIKeyLZENNIRZQVIFIU-PIUKYBRLSA-N
MW401.94 g/mol
LogP3.56
Rot. Bonds2

About (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride

(1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride (PubChem CID 3061397) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride
PubChem CID3061397
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride
SMILESCCNC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-3-23-22(26)18-12-27-13(2)17-11-25-9-8-15-14-6-4-5-7-19(14)24-21(15)20(25)10-16(17)18;/h4-7,12-13,16-17,20,24H,3,8-11H2,1-2H3,(H,23,26);1H/t13-,16-,17+,20-;/m0./s1
InChIKeyLZENNIRZQVIFIU-PIUKYBRLSA-N
XLogP3.56
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride?
The IUPAC name of (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride (CID 3061397) is (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride.
What is the SMILES notation for (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride?
The canonical SMILES for (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride is CCNC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.Cl.
What is the InChIKey of (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride?
The InChIKey is LZENNIRZQVIFIU-PIUKYBRLSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-3-23-22(26)18-12-27-13(2)17-11-25-9-8-15-14-6-4-5-7-19(14)24-21(15)20(25)10-16(17)18;/h4-7,12-13,16-17,20,24H,3,8-11H2,1-2H3,(H,23,26);1H/t13-,16-,17+,20-;/m0./s1.
What are the key properties of (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride?
(1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,16S,20S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide;hydrochloride is sourced from PubChem (CID 3061397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).