9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid

C19H24N2O4S — CID 67173864

IUPAC9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid
SMILESCn1c2c(c3c(C(=O)O)c(S(=O)OC(C)(C)C)ccc31)C1CCC(C2)N1
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)25-26(24)14-8-7-12-16(17(14)18(22)23)15-11-6-5-10(20-11)9-13(15)21(12)4/h7-8,10-11,20H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyKGXPWRCCVDIGOG-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.06
Rot. Bonds3

About 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid

9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid (PubChem CID 67173864) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid
PubChem CID67173864
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid
SMILESCn1c2c(c3c(C(=O)O)c(S(=O)OC(C)(C)C)ccc31)C1CCC(C2)N1
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)25-26(24)14-8-7-12-16(17(14)18(22)23)15-11-6-5-10(20-11)9-13(15)21(12)4/h7-8,10-11,20H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyKGXPWRCCVDIGOG-UHFFFAOYSA-N
XLogP3.06
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid?
The IUPAC name of 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid (CID 67173864) is 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid.
What is the SMILES notation for 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid?
The canonical SMILES for 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid is Cn1c2c(c3c(C(=O)O)c(S(=O)OC(C)(C)C)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid?
The InChIKey is KGXPWRCCVDIGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-19(2,3)25-26(24)14-8-7-12-16(17(14)18(22)23)15-11-6-5-10(20-11)9-13(15)21(12)4/h7-8,10-11,20H,5-6,9H2,1-4H3,(H,22,23).
What are the key properties of 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid?
9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid is sourced from PubChem (CID 67173864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).