(17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]

C22H32N2O2 — CID 54164093

IUPAC(17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]
SMILESCC12Cc3nonc3CC1CCC1C2CCC2(C)C1CC[C@]21CCCO1
InChIInChI=1S/C22H32N2O2/c1-20-13-19-18(23-26-24-19)12-14(20)4-5-15-16(20)6-9-21(2)17(15)7-10-22(21)8-3-11-25-22/h14-17H,3-13H2,1-2H3/t14?,15?,16?,17?,20?,21?,22-/m1/s1
InChIKeyOQLGBKLFOMXXQK-CXSXFMFUSA-N
MW356.51 g/mol
LogP4.58
Rot. Bonds

About (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]

(17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane] (PubChem CID 54164093) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane].

Molecular Properties

Compound Name(17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]
PubChem CID54164093
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]
SMILESCC12Cc3nonc3CC1CCC1C2CCC2(C)C1CC[C@]21CCCO1
InChIInChI=1S/C22H32N2O2/c1-20-13-19-18(23-26-24-19)12-14(20)4-5-15-16(20)6-9-21(2)17(15)7-10-22(21)8-3-11-25-22/h14-17H,3-13H2,1-2H3/t14?,15?,16?,17?,20?,21?,22-/m1/s1
InChIKeyOQLGBKLFOMXXQK-CXSXFMFUSA-N
XLogP4.58
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane] with MolForge

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Related Compounds

(2S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 91746461
2,18-dimethyl-17-(oxan-2-yloxy)-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
CID 172641233
(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11871990
(5R,8R,9R,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 7074702
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 99568843
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881919
(1S,2S,10S,13S,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881918
(1R,2S,10S,13S,14S,17R,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11907262
(1S,2S,10S,13S,14S,17S,18R)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 831014
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethylspiro[3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,2'-oxolane]-7-one
CID 45482911
2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidin-3-ium]
CID 4048139
(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344

Frequently Asked Questions

What is the IUPAC name of (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]?
The IUPAC name of (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane] (CID 54164093) is (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane].
What is the SMILES notation for (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]?
The canonical SMILES for (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane] is CC12Cc3nonc3CC1CCC1C2CCC2(C)C1CC[C@]21CCCO1.
What is the InChIKey of (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]?
The InChIKey is OQLGBKLFOMXXQK-CXSXFMFUSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-20-13-19-18(23-26-24-19)12-14(20)4-5-15-16(20)6-9-21(2)17(15)7-10-22(21)8-3-11-25-22/h14-17H,3-13H2,1-2H3/t14?,15?,16?,17?,20?,21?,22-/m1/s1.
What are the key properties of (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane]?
(17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane] has a molecular weight of 356.51 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-2,18-dimethylspiro[6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene-17,2'-oxolane] is sourced from PubChem (CID 54164093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).