(4S)-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

C12H16N6O2 — CID 178105513

IUPAC(4S)-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
SMILESC[C@]1(O)CCC2COc3n[nH]c4nc(N)nc(c34)N2C1
InChIInChI=1S/C12H16N6O2/c1-12(19)3-2-6-4-20-10-7-8(16-17-10)14-11(13)15-9(7)18(6)5-12/h6,19H,2-5H2,1H3,(H3,13,14,15,16,17)/t6?,12-/m0/s1
InChIKeyGAAWDXZLJUMTKU-ZZUHDNHVSA-N
MW276.30 g/mol
LogP0.05
Rot. Bonds

About (4S)-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

(4S)-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 (PubChem CID 178105513) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (4S)-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.

Molecular Properties

Compound Name(4S)-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
PubChem CID178105513
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name(4S)-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
SMILESC[C@]1(O)CCC2COc3n[nH]c4nc(N)nc(c34)N2C1
InChIInChI=1S/C12H16N6O2/c1-12(19)3-2-6-4-20-10-7-8(16-17-10)14-11(13)15-9(7)18(6)5-12/h6,19H,2-5H2,1H3,(H3,13,14,15,16,17)/t6?,12-/m0/s1
InChIKeyGAAWDXZLJUMTKU-ZZUHDNHVSA-N
XLogP0.05
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-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 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
(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
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
Ethane;9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane
CID 178104908
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

Frequently Asked Questions

What is the IUPAC name of (4S)-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?
The IUPAC name of (4S)-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 178105513) is (4S)-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.
What is the SMILES notation for (4S)-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?
The canonical SMILES for (4S)-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 is C[C@]1(O)CCC2COc3n[nH]c4nc(N)nc(c34)N2C1.
What is the InChIKey of (4S)-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?
The InChIKey is GAAWDXZLJUMTKU-ZZUHDNHVSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-12(19)3-2-6-4-20-10-7-8(16-17-10)14-11(13)15-9(7)18(6)5-12/h6,19H,2-5H2,1H3,(H3,13,14,15,16,17)/t6?,12-/m0/s1.
What are the key properties of (4S)-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?
(4S)-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 has a molecular weight of 276.30 g/mol, XLogP of 0.05, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-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 is sourced from PubChem (CID 178105513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).