(4S,7R,8S)-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

C13H18N6O2 — CID 178105125

IUPAC(4S,7R,8S)-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
SMILESC[C@@H]1Oc2n[nH]c3nc(N)nc(c23)N2C[C@@](C)(O)CC[C@H]12
InChIInChI=1S/C13H18N6O2/c1-6-7-3-4-13(2,20)5-19(7)10-8-9(15-12(14)16-10)17-18-11(8)21-6/h6-7,20H,3-5H2,1-2H3,(H3,14,15,16,17,18)/t6-,7+,13-/m0/s1
InChIKeyQFXJJZASNULEHF-NFNXHLSSSA-N
MW290.33 g/mol
LogP0.44
Rot. Bonds

About (4S,7R,8S)-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

(4S,7R,8S)-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 (PubChem CID 178105125) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is (4S,7R,8S)-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.

Molecular Properties

Compound Name(4S,7R,8S)-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
PubChem CID178105125
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name(4S,7R,8S)-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
SMILESC[C@@H]1Oc2n[nH]c3nc(N)nc(c23)N2C[C@@](C)(O)CC[C@H]12
InChIInChI=1S/C13H18N6O2/c1-6-7-3-4-13(2,20)5-19(7)10-8-9(15-12(14)16-10)17-18-11(8)21-6/h6-7,20H,3-5H2,1-2H3,(H3,14,15,16,17,18)/t6-,7+,13-/m0/s1
InChIKeyQFXJJZASNULEHF-NFNXHLSSSA-N
XLogP0.44
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,7R,8S)-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 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
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
ethane;(4S,7R)-4,8,12,15-tetramethyl-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 178105081

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S)-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?
The IUPAC name of (4S,7R,8S)-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 178105125) is (4S,7R,8S)-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.
What is the SMILES notation for (4S,7R,8S)-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?
The canonical SMILES for (4S,7R,8S)-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 is C[C@@H]1Oc2n[nH]c3nc(N)nc(c23)N2C[C@@](C)(O)CC[C@H]12.
What is the InChIKey of (4S,7R,8S)-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?
The InChIKey is QFXJJZASNULEHF-NFNXHLSSSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-6-7-3-4-13(2,20)5-19(7)10-8-9(15-12(14)16-10)17-18-11(8)21-6/h6-7,20H,3-5H2,1-2H3,(H3,14,15,16,17,18)/t6-,7+,13-/m0/s1.
What are the key properties of (4S,7R,8S)-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?
(4S,7R,8S)-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 has a molecular weight of 290.33 g/mol, XLogP of 0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S)-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 is sourced from PubChem (CID 178105125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).