(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

C25H38N2O2 — CID 169445949

IUPAC(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
SMILESC[C@]12Cc3[nH]ncc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@@H]12
InChIInChI=1S/C25H38N2O2/c1-24-11-10-20-18(19(24)8-9-22(24)29-23-5-3-4-12-28-23)7-6-17-13-16-15-26-27-21(16)14-25(17,20)2/h15,17-20,22-23H,3-14H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23?,24-,25-/m0/s1
InChIKeyMUOZBQITXDIGJD-KOTDIDPQSA-N
MW398.59 g/mol
LogP5.28
Rot. Bonds2

About (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

(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 (PubChem CID 169445949) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169445949
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(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
SMILESC[C@]12Cc3[nH]ncc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@@H]12
InChIInChI=1S/C25H38N2O2/c1-24-11-10-20-18(19(24)8-9-22(24)29-23-5-3-4-12-28-23)7-6-17-13-16-15-26-27-21(16)14-25(17,20)2/h15,17-20,22-23H,3-14H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23?,24-,25-/m0/s1
InChIKeyMUOZBQITXDIGJD-KOTDIDPQSA-N
XLogP5.28
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
(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
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 73265407
[(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
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
(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
[(3S,8R,9S,10S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22803240

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12Cc3[nH]ncc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC3CCCCO3)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is MUOZBQITXDIGJD-KOTDIDPQSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-24-11-10-20-18(19(24)8-9-22(24)29-23-5-3-4-12-28-23)7-6-17-13-16-15-26-27-21(16)14-25(17,20)2/h15,17-20,22-23H,3-14H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23?,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.59 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169445949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).