(3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid

C16H16N2O2 — CID 167466408

IUPAC(3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid
SMILESCC1C2=C3C4=NC/C3=C/C=N\[C@H](C[C@@H]1C4)C(C(=O)O)=C2
InChIInChI=1S/C16H16N2O2/c1-8-10-4-13-12(16(19)20)6-11(8)15-9(2-3-17-13)7-18-14(15)5-10/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,19,20)/b9-2-,17-3-/t8?,10-,13-/m1/s1
InChIKeyIYONNFMXFBIZPT-PSXJASIMSA-N
MW268.32 g/mol
LogP2.19
Rot. Bonds1

About (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid

(3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid (PubChem CID 167466408) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid.

Molecular Properties

Compound Name(3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid
PubChem CID167466408
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid
SMILESCC1C2=C3C4=NC/C3=C/C=N\[C@H](C[C@@H]1C4)C(C(=O)O)=C2
InChIInChI=1S/C16H16N2O2/c1-8-10-4-13-12(16(19)20)6-11(8)15-9(2-3-17-13)7-18-14(15)5-10/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,19,20)/b9-2-,17-3-/t8?,10-,13-/m1/s1
InChIKeyIYONNFMXFBIZPT-PSXJASIMSA-N
XLogP2.19
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid with MolForge

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Related Compounds

(3R,12S)-N,N-diethyl-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxamide
CID 175863441
methyl (3R,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10-tetraene-13-carboxylate
CID 175863438
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704
1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane
CID 144788850
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 154986965
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065
4a,5,5a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid
CID 141444919
1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid
CID 160873759
2-methoxy-3-oxo-2H-pyridine-4-carboxylic acid
CID 69385500
1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone
CID 130445398
6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 139471592

Frequently Asked Questions

What is the IUPAC name of (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid?
The IUPAC name of (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid (CID 167466408) is (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid.
What is the SMILES notation for (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid?
The canonical SMILES for (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid is CC1C2=C3C4=NC/C3=C/C=N\[C@H](C[C@@H]1C4)C(C(=O)O)=C2.
What is the InChIKey of (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid?
The InChIKey is IYONNFMXFBIZPT-PSXJASIMSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-8-10-4-13-12(16(19)20)6-11(8)15-9(2-3-17-13)7-18-14(15)5-10/h2-3,6,8,10,13H,4-5,7H2,1H3,(H,19,20)/b9-2-,17-3-/t8?,10-,13-/m1/s1.
What are the key properties of (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid?
(3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8E,12R)-2-methyl-6,11-diazatetracyclo[6.6.1.13,12.05,15]hexadeca-1(15),5,8,10,13-pentaene-13-carboxylic acid is sourced from PubChem (CID 167466408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).