(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid

C17H18N2O2 — CID 830359

IUPAC(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3ccccc3nc12
InChIInChI=1S/C17H18N2O2/c1-15(2)16(3)8-9-17(15,14(20)21)13-12(16)18-10-6-4-5-7-11(10)19-13/h4-7H,8-9H2,1-3H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyLUUJHZGITMOXBL-SJORKVTESA-N
MW282.34 g/mol
LogP3.04
Rot. Bonds1

About (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid

(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid (PubChem CID 830359) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
PubChem CID830359
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3ccccc3nc12
InChIInChI=1S/C17H18N2O2/c1-15(2)16(3)8-9-17(15,14(20)21)13-12(16)18-10-6-4-5-7-11(10)19-13/h4-7H,8-9H2,1-3H3,(H,20,21)/t16-,17+/m1/s1
InChIKeyLUUJHZGITMOXBL-SJORKVTESA-N
XLogP3.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The IUPAC name of (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid (CID 830359) is (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid.
What is the SMILES notation for (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The canonical SMILES for (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid is CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3ccccc3nc12.
What is the InChIKey of (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The InChIKey is LUUJHZGITMOXBL-SJORKVTESA-N. The full InChI is InChI=1S/C17H18N2O2/c1-15(2)16(3)8-9-17(15,14(20)21)13-12(16)18-10-6-4-5-7-11(10)19-13/h4-7H,8-9H2,1-3H3,(H,20,21)/t16-,17+/m1/s1.
What are the key properties of (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid is sourced from PubChem (CID 830359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).