(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H24N2O2 — CID 98121375

IUPAC(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN(CC)CCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H24N2O2/c1-3-17(4-2)8-5-9-18-15(19)13-11-6-7-12(10-11)14(13)16(18)20/h6-7,11-14H,3-5,8-10H2,1-2H3/t11-,12-,13-,14-/m0/s1
InChIKeyFVRBUVBHHPPIPL-XUXIUFHCSA-N
MW276.38 g/mol
LogP1.53
Rot. Bonds6

About (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98121375) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98121375
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN(CC)CCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H24N2O2/c1-3-17(4-2)8-5-9-18-15(19)13-11-6-7-12(10-11)14(13)16(18)20/h6-7,11-14H,3-5,8-10H2,1-2H3/t11-,12-,13-,14-/m0/s1
InChIKeyFVRBUVBHHPPIPL-XUXIUFHCSA-N
XLogP1.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98056179
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90353934
(1R,2R,6S,7S)-4-(5-hydroxypentyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135367218
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 171984104
N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98175978
(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98496204

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98121375) is (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCN(CC)CCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FVRBUVBHHPPIPL-XUXIUFHCSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-17(4-2)8-5-9-18-15(19)13-11-6-7-12(10-11)14(13)16(18)20/h6-7,11-14H,3-5,8-10H2,1-2H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 276.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98121375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).