(12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid

C18H17NO4 — CID 10946859

IUPAC(12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid
SMILESCOC(=O)N1[C@@H]2c3c(ccc4ccccc34)C[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C18H17NO4/c1-23-18(22)19-14(17(20)21)9-12-8-11-7-6-10-4-2-3-5-13(10)15(11)16(12)19/h2-7,12,14,16H,8-9H2,1H3,(H,20,21)/t12-,14+,16+/m1/s1
InChIKeyFHOORSMRMVEMQN-INWMFGNUSA-N
MW311.34 g/mol
LogP2.98
Rot. Bonds1

About (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid

(12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid (PubChem CID 10946859) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid.

Molecular Properties

Compound Name(12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid
PubChem CID10946859
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid
SMILESCOC(=O)N1[C@@H]2c3c(ccc4ccccc34)C[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C18H17NO4/c1-23-18(22)19-14(17(20)21)9-12-8-11-7-6-10-4-2-3-5-13(10)15(11)16(12)19/h2-7,12,14,16H,8-9H2,1H3,(H,20,21)/t12-,14+,16+/m1/s1
InChIKeyFHOORSMRMVEMQN-INWMFGNUSA-N
XLogP2.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid?
The IUPAC name of (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid (CID 10946859) is (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid.
What is the SMILES notation for (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid?
The canonical SMILES for (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid is COC(=O)N1[C@@H]2c3c(ccc4ccccc34)C[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid?
The InChIKey is FHOORSMRMVEMQN-INWMFGNUSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-18(22)19-14(17(20)21)9-12-8-11-7-6-10-4-2-3-5-13(10)15(11)16(12)19/h2-7,12,14,16H,8-9H2,1H3,(H,20,21)/t12-,14+,16+/m1/s1.
What are the key properties of (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid?
(12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S,16S)-15-methoxycarbonyl-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-14-carboxylic acid is sourced from PubChem (CID 10946859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).