ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione

C21H40N2O4 — CID 142317427

IUPACethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
SMILESCC.CC.CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(C(C)C)C(=O)N12
InChIInChI=1S/C17H28N2O4.2C2H6/c1-10(2)9-12-14(20)18-8-6-7-13(18)17(22)19(12)15(21)16(5,23-17)11(3)4;2*1-2/h10-13,22H,6-9H2,1-5H3;2*1-2H3
InChIKeyTXDXOOXKVGLOKX-UHFFFAOYSA-N
MW384.56 g/mol
LogP3.38
Rot. Bonds3

About ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione

ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione (PubChem CID 142317427) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione.

Molecular Properties

Compound Nameethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
PubChem CID142317427
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Nameethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
SMILESCC.CC.CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(C(C)C)C(=O)N12
InChIInChI=1S/C17H28N2O4.2C2H6/c1-10(2)9-12-14(20)18-8-6-7-13(18)17(22)19(12)15(21)16(5,23-17)11(3)4;2*1-2/h10-13,22H,6-9H2,1-5H3;2*1-2H3
InChIKeyTXDXOOXKVGLOKX-UHFFFAOYSA-N
XLogP3.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione with MolForge

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Related Compounds

(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-4-carboxylic acid
CID 171380107
7-benzyl-4-tert-butyl-2-hydroxy-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione
CID 153316734
(6aR,9R,10aR)-N-[(1S,2S,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 100925708
(6aS,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12899071
(6aR,9S)-N-[(1R,2R,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
CID 7067466
(6aR,9R,10aR)-1-ethoxy-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 100925713
N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
CID 12899067
(6aR,9S)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 13187203
5-bromo-N-[(4S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 16757643
(6aR,9S)-5-bromo-N-[(1R,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 6604061
(6aR,9R)-5-bromo-N-[(1R,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 13187194
(6aR,9R)-5-bromo-N-[(1S,2S,4R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 13187201

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
The IUPAC name of ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione (CID 142317427) is ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione.
What is the SMILES notation for ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
The canonical SMILES for ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione is CC.CC.CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(C(C)C)C(=O)N12.
What is the InChIKey of ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
The InChIKey is TXDXOOXKVGLOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4.2C2H6/c1-10(2)9-12-14(20)18-8-6-7-13(18)17(22)19(12)15(21)16(5,23-17)11(3)4;2*1-2/h10-13,22H,6-9H2,1-5H3;2*1-2H3.
What are the key properties of ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione?
ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione has a molecular weight of 384.56 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-4-methyl-7-(2-methylpropyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecane-5,8-dione is sourced from PubChem (CID 142317427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).