(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid

C19H24N2O4 — CID 11910623

IUPAC(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid
SMILESCC1(C)C[C@H]2C[C@@](C)(C1)[C@H]1[C@@H](C(=O)O)Cc3cc([N+](=O)[O-])ccc3N21
InChIInChI=1S/C19H24N2O4/c1-18(2)8-13-9-19(3,10-18)16-14(17(22)23)7-11-6-12(21(24)25)4-5-15(11)20(13)16/h4-6,13-14,16H,7-10H2,1-3H3,(H,22,23)/t13-,14-,16+,19-/m0/s1
InChIKeyOWUSYBWTCKRERJ-BFIPOCKSSA-N
MW344.41 g/mol
LogP3.63
Rot. Bonds2

About (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid

(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid (PubChem CID 11910623) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid.

Molecular Properties

Compound Name(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid
PubChem CID11910623
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid
SMILESCC1(C)C[C@H]2C[C@@](C)(C1)[C@H]1[C@@H](C(=O)O)Cc3cc([N+](=O)[O-])ccc3N21
InChIInChI=1S/C19H24N2O4/c1-18(2)8-13-9-19(3,10-18)16-14(17(22)23)7-11-6-12(21(24)25)4-5-15(11)20(13)16/h4-6,13-14,16H,7-10H2,1-3H3,(H,22,23)/t13-,14-,16+,19-/m0/s1
InChIKeyOWUSYBWTCKRERJ-BFIPOCKSSA-N
XLogP3.63
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid with MolForge

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Related Compounds

(1'S,11'R,12'R)-12',14',14'-trimethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98693652
(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
CID 98364347
(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98365873
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 25312508
6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757369
furan-2-yl-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)methanone
CID 56825589
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
CID 95571191
(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
CID 7598483

Frequently Asked Questions

What is the IUPAC name of (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid?
The IUPAC name of (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid (CID 11910623) is (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid.
What is the SMILES notation for (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid?
The canonical SMILES for (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid is CC1(C)C[C@H]2C[C@@](C)(C1)[C@H]1[C@@H](C(=O)O)Cc3cc([N+](=O)[O-])ccc3N21.
What is the InChIKey of (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid?
The InChIKey is OWUSYBWTCKRERJ-BFIPOCKSSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-18(2)8-13-9-19(3,10-18)16-14(17(22)23)7-11-6-12(21(24)25)4-5-15(11)20(13)16/h4-6,13-14,16H,7-10H2,1-3H3,(H,22,23)/t13-,14-,16+,19-/m0/s1.
What are the key properties of (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid?
(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid is sourced from PubChem (CID 11910623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).