(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

C19H26N4O3 — CID 74231247

IUPAC(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)[C@H]1[C@@H]2CC[C@@]3(CN(CCN)C(=O)[C@@H]13)O2
InChIInChI=1S/C19H26N4O3/c1-2-22(11-13-4-8-21-9-5-13)17(24)15-14-3-6-19(26-14)12-23(10-7-20)18(25)16(15)19/h4-5,8-9,14-16H,2-3,6-7,10-12,20H2,1H3/t14-,15-,16+,19-/m0/s1
InChIKeyCJJFCBQWIIKGRF-GGXPGOJBSA-N
MW358.44 g/mol
LogP0.39
Rot. Bonds6

About (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (PubChem CID 74231247) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
PubChem CID74231247
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESCCN(Cc1ccncc1)C(=O)[C@H]1[C@@H]2CC[C@@]3(CN(CCN)C(=O)[C@@H]13)O2
InChIInChI=1S/C19H26N4O3/c1-2-22(11-13-4-8-21-9-5-13)17(24)15-14-3-6-19(26-14)12-23(10-7-20)18(25)16(15)19/h4-5,8-9,14-16H,2-3,6-7,10-12,20H2,1H3/t14-,15-,16+,19-/m0/s1
InChIKeyCJJFCBQWIIKGRF-GGXPGOJBSA-N
XLogP0.39
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (CID 74231247) is (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.
What is the SMILES notation for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The canonical SMILES for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is CCN(Cc1ccncc1)C(=O)[C@H]1[C@@H]2CC[C@@]3(CN(CCN)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The InChIKey is CJJFCBQWIIKGRF-GGXPGOJBSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-2-22(11-13-4-8-21-9-5-13)17(24)15-14-3-6-19(26-14)12-23(10-7-20)18(25)16(15)19/h4-5,8-9,14-16H,2-3,6-7,10-12,20H2,1H3/t14-,15-,16+,19-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is sourced from PubChem (CID 74231247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).