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

C24H36N2O3 — CID 172641233

IUPAC2,18-dimethyl-17-(oxan-2-yloxy)-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
SMILESCC12Cc3nonc3CC1CCC1C2CCC2(C)C(OC3CCCCO3)CCC12
InChIInChI=1S/C24H36N2O3/c1-23-11-10-18-16(17(23)8-9-21(23)28-22-5-3-4-12-27-22)7-6-15-13-19-20(26-29-25-19)14-24(15,18)2/h15-18,21-22H,3-14H2,1-2H3
InChIKeyBMLXLSORBBNHCW-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.94
Rot. Bonds2

About 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

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 (PubChem CID 172641233) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,18-dimethyl-17-(oxan-2-yloxy)-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
PubChem CID172641233
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name2,18-dimethyl-17-(oxan-2-yloxy)-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
SMILESCC12Cc3nonc3CC1CCC1C2CCC2(C)C(OC3CCCCO3)CCC12
InChIInChI=1S/C24H36N2O3/c1-23-11-10-18-16(17(23)8-9-21(23)28-22-5-3-4-12-27-22)7-6-15-13-19-20(26-29-25-19)14-24(15,18)2/h15-18,21-22H,3-14H2,1-2H3
InChIKeyBMLXLSORBBNHCW-UHFFFAOYSA-N
XLogP4.94
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-5,6-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene
CID 169445949
(2R,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572232
(2S,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572233
(8R,9R,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-17-(oxan-2-yloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88686295
(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
(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
[(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11903250
(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900291
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11872562
(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
CID 11944658
[(3S,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 124902442
2-[[(3S,10R,13S,17S)-10-[(Z)-2-bromoethenyl]-13-methyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 58872612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12Cc3nonc3CC1CCC1C2CCC2(C)C(OC3CCCCO3)CCC12.
What is the InChIKey of 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?
The InChIKey is BMLXLSORBBNHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-23-11-10-18-16(17(23)8-9-21(23)28-22-5-3-4-12-27-22)7-6-15-13-19-20(26-29-25-19)14-24(15,18)2/h15-18,21-22H,3-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 400.56 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172641233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).