5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H32N6O3S — CID 175134557

IUPAC5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccncc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C30H32N6O3S/c1-16-14-19(39-18-9-11-34-12-10-18)5-6-20(16)30(33)21-7-8-22(31)26-23(21)24(25(32)28(30)37)27(40-26)29(38)35-17-4-3-13-36(2)15-17/h5-12,14,17,25H,3-4,13,15,31-33H2,1-2H3,(H,35,38)
InChIKeyFMIXJMQOKLNALX-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.59
Rot. Bonds5

About 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175134557) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175134557
Molecular FormulaC30H32N6O3S
Molecular Weight556.69 g/mol
Exact Mass556.23
IUPAC Name5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccncc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C30H32N6O3S/c1-16-14-19(39-18-9-11-34-12-10-18)5-6-20(16)30(33)21-7-8-22(31)26-23(21)24(25(32)28(30)37)27(40-26)29(38)35-17-4-3-13-36(2)15-17/h5-12,14,17,25H,3-4,13,15,31-33H2,1-2H3,(H,35,38)
InChIKeyFMIXJMQOKLNALX-UHFFFAOYSA-N
XLogP3.59
TPSA149.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175134557) is 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccncc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is FMIXJMQOKLNALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-16-14-19(39-18-9-11-34-12-10-18)5-6-20(16)30(33)21-7-8-22(31)26-23(21)24(25(32)28(30)37)27(40-26)29(38)35-17-4-3-13-36(2)15-17/h5-12,14,17,25H,3-4,13,15,31-33H2,1-2H3,(H,35,38).
What are the key properties of 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-(1-methylpiperidin-3-yl)-7-(2-methyl-4-pyridin-4-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175134557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).