(1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene

C18H17N5O2 — CID 139088813

IUPAC(1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene
SMILESCOc1cccc2c1O[C@@]1(C)C[C@@H]2Nc2nc(-c3ccncc3)nn21
InChIInChI=1S/C18H17N5O2/c1-18-10-13(12-4-3-5-14(24-2)15(12)25-18)20-17-21-16(22-23(17)18)11-6-8-19-9-7-11/h3-9,13H,10H2,1-2H3,(H,20,21,22)/t13-,18-/m0/s1
InChIKeyYHHGFZLIUQDXRK-UGSOOPFHSA-N
MW335.37 g/mol
LogP2.97
Rot. Bonds2

About (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene

(1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene (PubChem CID 139088813) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene.

Molecular Properties

Compound Name(1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene
PubChem CID139088813
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene
SMILESCOc1cccc2c1O[C@@]1(C)C[C@@H]2Nc2nc(-c3ccncc3)nn21
InChIInChI=1S/C18H17N5O2/c1-18-10-13(12-4-3-5-14(24-2)15(12)25-18)20-17-21-16(22-23(17)18)11-6-8-19-9-7-11/h3-9,13H,10H2,1-2H3,(H,20,21,22)/t13-,18-/m0/s1
InChIKeyYHHGFZLIUQDXRK-UGSOOPFHSA-N
XLogP2.97
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene with MolForge

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Related Compounds

6-methoxy-9-methyl-10-(pyridin-3-ylmethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 167912625
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460289
6-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460288
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460520
6-methoxy-9-methyl-10-prop-2-ynyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460291
10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4644426
(1R,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 41098430
(1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 41098696
6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430248
(9R)-10-(3,5-dimethylphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 171153706
(1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98177197
(1S,9S)-10-(2-ethoxyphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 42585697

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene?
The IUPAC name of (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene (CID 139088813) is (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene.
What is the SMILES notation for (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene?
The canonical SMILES for (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene is COc1cccc2c1O[C@@]1(C)C[C@@H]2Nc2nc(-c3ccncc3)nn21.
What is the InChIKey of (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene?
The InChIKey is YHHGFZLIUQDXRK-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-18-10-13(12-4-3-5-14(24-2)15(12)25-18)20-17-21-16(22-23(17)18)11-6-8-19-9-7-11/h3-9,13H,10H2,1-2H3,(H,20,21,22)/t13-,18-/m0/s1.
What are the key properties of (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene?
(1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene has a molecular weight of 335.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6-methoxy-9-methyl-12-pyridin-4-yl-8-oxa-10,11,13,15-tetrazatetracyclo[7.6.1.02,7.010,14]hexadeca-2(7),3,5,11,13-pentaene is sourced from PubChem (CID 139088813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).