(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

C21H31N5O3 — CID 56752338

IUPAC(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCCc1cn[nH]c1C1CCN(C(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C21H31N5O3/c1-2-13-11-23-24-18(13)14-4-8-25(9-5-14)19(27)16-15-3-6-21(29-15)12-26(10-7-22)20(28)17(16)21/h11,14-17H,2-10,12,22H2,1H3,(H,23,24)/t15-,16-,17+,21-/m0/s1
InChIKeyLNQXTHOHVTYNJT-OPOADAIRSA-N
MW401.51 g/mol
LogP0.64
Rot. Bonds5

About (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (PubChem CID 56752338) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
PubChem CID56752338
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESCCc1cn[nH]c1C1CCN(C(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C21H31N5O3/c1-2-13-11-23-24-18(13)14-4-8-25(9-5-14)19(27)16-15-3-6-21(29-15)12-26(10-7-22)20(28)17(16)21/h11,14-17H,2-10,12,22H2,1H3,(H,23,24)/t15-,16-,17+,21-/m0/s1
InChIKeyLNQXTHOHVTYNJT-OPOADAIRSA-N
XLogP0.64
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (CID 56752338) is (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.
What is the SMILES notation for (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The canonical SMILES for (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is CCc1cn[nH]c1C1CCN(C(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)CC1.
What is the InChIKey of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The InChIKey is LNQXTHOHVTYNJT-OPOADAIRSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-2-13-11-23-24-18(13)14-4-8-25(9-5-14)19(27)16-15-3-6-21(29-15)12-26(10-7-22)20(28)17(16)21/h11,14-17H,2-10,12,22H2,1H3,(H,23,24)/t15-,16-,17+,21-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one has a molecular weight of 401.51 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is sourced from PubChem (CID 56752338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).