2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane

C16H23N3O3 — CID 177208472

IUPAC2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane
SMILESCC.CN1CCC2C(C1)c1cccc3c1N2C(O)(O)C(=O)N3
InChIInChI=1S/C14H17N3O3.C2H6/c1-16-6-5-11-9(7-16)8-3-2-4-10-12(8)17(11)14(19,20)13(18)15-10;1-2/h2-4,9,11,19-20H,5-7H2,1H3,(H,15,18);1-2H3
InChIKeyIWPRFNNPROXMPY-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.91
Rot. Bonds

About 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane

2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane (PubChem CID 177208472) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane.

Molecular Properties

Compound Name2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane
PubChem CID177208472
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane
SMILESCC.CN1CCC2C(C1)c1cccc3c1N2C(O)(O)C(=O)N3
InChIInChI=1S/C14H17N3O3.C2H6/c1-16-6-5-11-9(7-16)8-3-2-4-10-12(8)17(11)14(19,20)13(18)15-10;1-2/h2-4,9,11,19-20H,5-7H2,1H3,(H,15,18);1-2H3
InChIKeyIWPRFNNPROXMPY-UHFFFAOYSA-N
XLogP0.91
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208384
ethane;8-fluoro-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-3-one
CID 177208495
(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene
CID 126700323
ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 20578971
2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
CID 177208704
2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine
CID 76581890
(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 171061003
ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22036775
6-fluoro-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 83820061
(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
CID 69471166
CID 169230568
CID 169230568
12-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane?
The IUPAC name of 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane (CID 177208472) is 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane.
What is the SMILES notation for 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane?
The canonical SMILES for 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane is CC.CN1CCC2C(C1)c1cccc3c1N2C(O)(O)C(=O)N3.
What is the InChIKey of 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane?
The InChIKey is IWPRFNNPROXMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3.C2H6/c1-16-6-5-11-9(7-16)8-3-2-4-10-12(8)17(11)14(19,20)13(18)15-10;1-2/h2-4,9,11,19-20H,5-7H2,1H3,(H,15,18);1-2H3.
What are the key properties of 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane?
2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane has a molecular weight of 305.38 g/mol, XLogP of 0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane is sourced from PubChem (CID 177208472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).