(1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride

C20H24ClN5O3 — CID 154912435

IUPAC(1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride
SMILESCl.NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)Nc2cccc(-n4cccn4)c2)[C@@H]3C1=O
InChIInChI=1S/C20H23N5O3.ClH/c21-7-10-24-12-20-6-5-15(28-20)16(17(20)19(24)27)18(26)23-13-3-1-4-14(11-13)25-9-2-8-22-25;/h1-4,8-9,11,15-17H,5-7,10,12,21H2,(H,23,26);1H/t15-,16-,17+,20-;/m0./s1
InChIKeyUYMCBUUFVFXMEB-AZISFXHESA-N
MW417.90 g/mol
LogP1.20
Rot. Bonds5

About (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride

(1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride (PubChem CID 154912435) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride
PubChem CID154912435
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name(1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride
SMILESCl.NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)Nc2cccc(-n4cccn4)c2)[C@@H]3C1=O
InChIInChI=1S/C20H23N5O3.ClH/c21-7-10-24-12-20-6-5-15(28-20)16(17(20)19(24)27)18(26)23-13-3-1-4-14(11-13)25-9-2-8-22-25;/h1-4,8-9,11,15-17H,5-7,10,12,21H2,(H,23,26);1H/t15-,16-,17+,20-;/m0./s1
InChIKeyUYMCBUUFVFXMEB-AZISFXHESA-N
XLogP1.20
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride with MolForge

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Related Compounds

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N-cyclopentyl-N'-(3-pyrazol-1-ylphenyl)butanediamide
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(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
CID 124797989

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
The IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride (CID 154912435) is (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride.
What is the SMILES notation for (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
The canonical SMILES for (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride is Cl.NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)Nc2cccc(-n4cccn4)c2)[C@@H]3C1=O.
What is the InChIKey of (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
The InChIKey is UYMCBUUFVFXMEB-AZISFXHESA-N. The full InChI is InChI=1S/C20H23N5O3.ClH/c21-7-10-24-12-20-6-5-15(28-20)16(17(20)19(24)27)18(26)23-13-3-1-4-14(11-13)25-9-2-8-22-25;/h1-4,8-9,11,15-17H,5-7,10,12,21H2,(H,23,26);1H/t15-,16-,17+,20-;/m0./s1.
What are the key properties of (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
(1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride has a molecular weight of 417.90 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(2-aminoethyl)-4-oxo-N-(3-pyrazol-1-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride is sourced from PubChem (CID 154912435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).