5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H31N5O4S — CID 175134540

IUPAC5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C32H31N5O4S/c1-2-24(38)37-15-7-9-19(17-37)36-31(40)29-26-25-22(13-14-23(33)28(25)42-29)32(35,30(39)27(26)34)18-8-6-12-21(16-18)41-20-10-4-3-5-11-20/h2-6,8,10-14,16,19,27H,1,7,9,15,17,33-35H2,(H,36,40)
InChIKeyWWNHLVLKUDRGHF-UHFFFAOYSA-N
MW581.70 g/mol
LogP3.97
Rot. Bonds6

About 5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175134540) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175134540
Molecular FormulaC32H31N5O4S
Molecular Weight581.70 g/mol
Exact Mass581.21
IUPAC Name5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C32H31N5O4S/c1-2-24(38)37-15-7-9-19(17-37)36-31(40)29-26-25-22(13-14-23(33)28(25)42-29)32(35,30(39)27(26)34)18-8-6-12-21(16-18)41-20-10-4-3-5-11-20/h2-6,8,10-14,16,19,27H,1,7,9,15,17,33-35H2,(H,36,40)
InChIKeyWWNHLVLKUDRGHF-UHFFFAOYSA-N
XLogP3.97
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-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-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175134540) is 5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-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-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-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-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is WWNHLVLKUDRGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-2-24(38)37-15-7-9-19(17-37)36-31(40)29-26-25-22(13-14-23(33)28(25)42-29)32(35,30(39)27(26)34)18-8-6-12-21(16-18)41-20-10-4-3-5-11-20/h2-6,8,10-14,16,19,27H,1,7,9,15,17,33-35H2,(H,36,40).
What are the key properties of 5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175134540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).