5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C16H28N2O5 — CID 906760

IUPAC5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C16H28N2O5/c1-3-4-16-8-17-6-15(2,14(16)23)7-18(9-16)13(17)12(22)11(21)10(20)5-19/h10-13,19-22H,3-9H2,1-2H3/t10-,11+,12-,13?,15?,16?/m1/s1
InChIKeyWQUOQNOTWALCDH-ULOMOPDLSA-N
MW328.41 g/mol
LogP-1.61
Rot. Bonds6

About 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 906760) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID906760
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2=O
InChIInChI=1S/C16H28N2O5/c1-3-4-16-8-17-6-15(2,14(16)23)7-18(9-16)13(17)12(22)11(21)10(20)5-19/h10-13,19-22H,3-9H2,1-2H3/t10-,11+,12-,13?,15?,16?/m1/s1
InChIKeyWQUOQNOTWALCDH-ULOMOPDLSA-N
XLogP-1.61
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one with MolForge

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Related Compounds

5-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124724103
5-ethyl-7-methyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7357822
5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124768878
5,7-dimethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 6555742
5,7-diethyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3739645
5-methyl-7-propyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 3569153
2-[(1R,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7079437
5,7-dipropyl-2-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7203703
1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 3132860
2-[(1S,2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7081537
1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 3703963
2,2,5-trimethyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 752762

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 906760) is 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2=O.
What is the InChIKey of 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is WQUOQNOTWALCDH-ULOMOPDLSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-3-4-16-8-17-6-15(2,14(16)23)7-18(9-16)13(17)12(22)11(21)10(20)5-19/h10-13,19-22H,3-9H2,1-2H3/t10-,11+,12-,13?,15?,16?/m1/s1.
What are the key properties of 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 328.41 g/mol, XLogP of -1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 906760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).