(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C20H29N3O4 — CID 171386993

IUPAC(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCCc1ccco1)[C@H]1[C@H]2C[C@H](CN(CCO)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H29N3O4/c24-9-8-22-12-14-11-15(13-22)19(23-17(14)4-1-5-18(23)25)20(26)21-7-6-16-3-2-10-27-16/h2-3,10,14-15,17,19,24H,1,4-9,11-13H2,(H,21,26)/t14-,15+,17+,19-/m1/s1
InChIKeyQPHCVBBOMSSIQG-WXSAJPJJSA-N
MW375.47 g/mol
LogP0.63
Rot. Bonds6

About (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171386993) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171386993
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCCc1ccco1)[C@H]1[C@H]2C[C@H](CN(CCO)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H29N3O4/c24-9-8-22-12-14-11-15(13-22)19(23-17(14)4-1-5-18(23)25)20(26)21-7-6-16-3-2-10-27-16/h2-3,10,14-15,17,19,24H,1,4-9,11-13H2,(H,21,26)/t14-,15+,17+,19-/m1/s1
InChIKeyQPHCVBBOMSSIQG-WXSAJPJJSA-N
XLogP0.63
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

N-[2-(furan-2-yl)ethyl]cyclopentanecarboxamide
CID 110733508
2-[2-(furan-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 54867947
(1R,8R,9S)-N-[2-(furan-2-yl)ethyl]-6-oxo-11-(pyrimidin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909020
(1S,2S,8R,9R)-6-oxo-11-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992305
N-[2-(furan-2-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131926036
1-acetyl-N-[2-(furan-2-yl)ethyl]piperidine-4-carboxamide
CID 110745476
(1S,5S,6R)-N-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124787804
1-(benzenesulfonyl)-N-[2-(furan-2-yl)ethyl]piperidine-4-carboxamide
CID 17442188
N-[2-(furan-2-yl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 138571933
1-(furan-2-ylmethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 42881863
(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992004
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111567387

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171386993) is (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is O=C(NCCc1ccco1)[C@H]1[C@H]2C[C@H](CN(CCO)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is QPHCVBBOMSSIQG-WXSAJPJJSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-9-8-22-12-14-11-15(13-22)19(23-17(14)4-1-5-18(23)25)20(26)21-7-6-16-3-2-10-27-16/h2-3,10,14-15,17,19,24H,1,4-9,11-13H2,(H,21,26)/t14-,15+,17+,19-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171386993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).