(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane

C15H23N5O2 — CID 178044882

IUPAC(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
SMILESCC.Cc1nc2c3c(n[nH]c3n1)OCC1CC[C@](C)(O)CN21
InChIInChI=1S/C13H17N5O2.C2H6/c1-7-14-10-9-11(15-7)18-6-13(2,19)4-3-8(18)5-20-12(9)17-16-10;1-2/h8,19H,3-6H2,1-2H3,(H,14,15,16,17);1-2H3/t8?,13-;/m0./s1
InChIKeyOAOUDEJSWNOXAK-OFTPTYBWSA-N
MW305.38 g/mol
LogP1.80
Rot. Bonds

About (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane

(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane (PubChem CID 178044882) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane.

Molecular Properties

Compound Name(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
PubChem CID178044882
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
SMILESCC.Cc1nc2c3c(n[nH]c3n1)OCC1CC[C@](C)(O)CN21
InChIInChI=1S/C13H17N5O2.C2H6/c1-7-14-10-9-11(15-7)18-6-13(2,19)4-3-8(18)5-20-12(9)17-16-10;1-2/h8,19H,3-6H2,1-2H3,(H,14,15,16,17);1-2H3/t8?,13-;/m0./s1
InChIKeyOAOUDEJSWNOXAK-OFTPTYBWSA-N
XLogP1.80
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane with MolForge

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Related Compounds

Ethane;15-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178044325
4,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene;ethane
CID 178044441
ethane;(3S)-1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 178044450
4,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
CID 178044822
ethane;1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-ol
CID 178044829
15-Amino-4,8-dimethyl-9-oxa-2,11,14,16-tetraza-12-azanidatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;rhenium
CID 178104727
15-Amino-4,8-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178104728
15-Amino-4-methyl-9-oxa-2,11,14,16-tetraza-12-azanidatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;rhenium
CID 178104743
15-Amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178104744
(10R)-6,10-dimethyl-9-[(3R,5S)-5-methyloxolan-3-yl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178104795
10-Oxa-2,12,13,15,17-pentazatetracyclo[9.6.1.02,8.014,18]octadeca-1(17),11,14(18),15-tetraen-16-amine
CID 178104978
CID 178105027
CID 178105027

Frequently Asked Questions

What is the IUPAC name of (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane?
The IUPAC name of (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane (CID 178044882) is (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane.
What is the SMILES notation for (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane?
The canonical SMILES for (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane is CC.Cc1nc2c3c(n[nH]c3n1)OCC1CC[C@](C)(O)CN21.
What is the InChIKey of (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane?
The InChIKey is OAOUDEJSWNOXAK-OFTPTYBWSA-N. The full InChI is InChI=1S/C13H17N5O2.C2H6/c1-7-14-10-9-11(15-7)18-6-13(2,19)4-3-8(18)5-20-12(9)17-16-10;1-2/h8,19H,3-6H2,1-2H3,(H,14,15,16,17);1-2H3/t8?,13-;/m0./s1.
What are the key properties of (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane?
(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane has a molecular weight of 305.38 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane is sourced from PubChem (CID 178044882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).