[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid

C16H18N2O3S — CID 98151090

IUPAC[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)c1nc3ccccc3nc12
InChIInChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/t10-,16+/m1/s1
InChIKeyBKXBPGLODGHXIS-HWPZZCPQSA-N
MW318.40 g/mol
LogP2.67
Rot. Bonds2

About [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid

[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid (PubChem CID 98151090) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid
PubChem CID98151090
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)c1nc3ccccc3nc12
InChIInChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/t10-,16+/m1/s1
InChIKeyBKXBPGLODGHXIS-HWPZZCPQSA-N
XLogP2.67
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid with MolForge

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Related Compounds

1,4,11,11-Tetramethyl-1,2,3,4-tetrahydro-1,4-methanophenazine
CID 2951086
12,15,15-Trimethyl-3lambda~5~,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4,6,8,10-pentaen-3-ol
CID 5064165
1,11,11-Trimethyl-1,2,3,4-tetrahydro-1,4-methanophenazine
CID 617204
7-Fluoro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene
CID 122176306
1,15,15-Trimethyl-7-(trifluoromethyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene
CID 4702190
1,12,15,15-Tetramethyl-6-(trifluoromethyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene
CID 4702191
(1S,12R)-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 772457
(1R,12S)-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 772461
15-Propan-2-ylidene-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 15506902
1-Methyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 68653860
1-[(10E)-10-prop-2-enylidene-2,12-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-8-yl]ethanesulfonic acid
CID 87174417
9,20-Dimethyl-3,15-diazahexacyclo[15.7.1.02,16.04,14.06,12.021,25]pentacosa-1(24),2,4(14),5,7,10,12,15,17(25),18,20,22-dodecaene-9-sulfonic acid
CID 143943849

Frequently Asked Questions

What is the IUPAC name of [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
The IUPAC name of [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid (CID 98151090) is [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid.
What is the SMILES notation for [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
The canonical SMILES for [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid is CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)c1nc3ccccc3nc12.
What is the InChIKey of [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
The InChIKey is BKXBPGLODGHXIS-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/t10-,16+/m1/s1.
What are the key properties of [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
[(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid has a molecular weight of 318.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid is sourced from PubChem (CID 98151090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).