ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene

C17H27N5O — CID 178107013

IUPACethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene
SMILESCC.CCCn1nc2c3c(nc(C)nc31)N1CCCC[C@H]1CO2
InChIInChI=1S/C15H21N5O.C2H6/c1-3-7-20-14-12-13(16-10(2)17-14)19-8-5-4-6-11(19)9-21-15(12)18-20;1-2/h11H,3-9H2,1-2H3;1-2H3/t11-;/m0./s1
InChIKeyHZADAQRYWRUIJJ-MERQFXBCSA-N
MW317.44 g/mol
LogP3.32
Rot. Bonds2

About ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene

ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene (PubChem CID 178107013) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene.

Molecular Properties

Compound Nameethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene
PubChem CID178107013
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Nameethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene
SMILESCC.CCCn1nc2c3c(nc(C)nc31)N1CCCC[C@H]1CO2
InChIInChI=1S/C15H21N5O.C2H6/c1-3-7-20-14-12-13(16-10(2)17-14)19-8-5-4-6-11(19)9-21-15(12)18-20;1-2/h11H,3-9H2,1-2H3;1-2H3/t11-;/m0./s1
InChIKeyHZADAQRYWRUIJJ-MERQFXBCSA-N
XLogP3.32
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene?
The IUPAC name of ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene (CID 178107013) is ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene.
What is the SMILES notation for ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene?
The canonical SMILES for ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene is CC.CCCn1nc2c3c(nc(C)nc31)N1CCCC[C@H]1CO2.
What is the InChIKey of ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene?
The InChIKey is HZADAQRYWRUIJJ-MERQFXBCSA-N. The full InChI is InChI=1S/C15H21N5O.C2H6/c1-3-7-20-14-12-13(16-10(2)17-14)19-8-5-4-6-11(19)9-21-15(12)18-20;1-2/h11H,3-9H2,1-2H3;1-2H3/t11-;/m0./s1.
What are the key properties of ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene?
ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene has a molecular weight of 317.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene is sourced from PubChem (CID 178107013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).