2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

C17H30N2O2 — CID 904989

IUPAC2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
SMILESCC1(C)C[C@@H](C2N3CC4(C)CN2CC(C)(C3)C4O)CCO1
InChIInChI=1S/C17H30N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-14,20H,5-11H2,1-4H3/t12-,13?,14?,16?,17?/m0/s1
InChIKeyPWOMJHCPFDSWQD-YBWYGQIESA-N
MW294.44 g/mol
LogP1.54
Rot. Bonds1

About 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol (PubChem CID 904989) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
PubChem CID904989
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
SMILESCC1(C)C[C@@H](C2N3CC4(C)CN2CC(C)(C3)C4O)CCO1
InChIInChI=1S/C17H30N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-14,20H,5-11H2,1-4H3/t12-,13?,14?,16?,17?/m0/s1
InChIKeyPWOMJHCPFDSWQD-YBWYGQIESA-N
XLogP1.54
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1r,5R,7S)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-dimethyl-1,3-diazaadamantan-6-one
CID 651905
2',2',5,7-Tetramethyltetrahydrospiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,4'-pyran]-6-ol
CID 838942
3-[4-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]dec-2-yl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]propanenitrile
CID 17571893
2',2'-Dimethyl-5,7-dipropyltetrahydro-1,3-diazaspiro[adamantane-2,4'-pyran]-6-ol
CID 16407842
5-Ethyl-2',2',7-trimethyltetrahydro-1,3-diazaspiro[adamantane-2,4'-pyran]-6-ol
CID 42648972
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 42648031
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 817035
2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 817036
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
CID 904988
(1r,5R,7S)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-dimethyl-1,3-diazaadamantan-6-ol
CID 3752815
2',2',5,7-Tetramethylspiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,4'-oxane]-6-ol
CID 6948987
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol
CID 7079076

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol?
The IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol (CID 904989) is 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol.
What is the SMILES notation for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol?
The canonical SMILES for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol is CC1(C)C[C@@H](C2N3CC4(C)CN2CC(C)(C3)C4O)CCO1.
What is the InChIKey of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol?
The InChIKey is PWOMJHCPFDSWQD-YBWYGQIESA-N. The full InChI is InChI=1S/C17H30N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-14,20H,5-11H2,1-4H3/t12-,13?,14?,16?,17?/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol?
2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol has a molecular weight of 294.44 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol is sourced from PubChem (CID 904989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).