5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H32N6O4S — CID 175143221

IUPAC5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2cccnc2C)cc1
InChIInChI=1S/C32H32N6O4S/c1-3-24(39)37-21-6-4-7-22(21)38-31(41)29-26-25-19(13-14-20(33)28(25)43-29)32(35,30(40)27(26)34)17-9-11-18(12-10-17)42-23-8-5-15-36-16(23)2/h3,5,8-15,21-22,27H,1,4,6-7,33-35H2,2H3,(H,37,39)(H,38,41)/t21-,22+,27?,32?/m0/s1
InChIKeyBIBHWLZBOXTEIR-HELJUJJNSA-N
MW596.71 g/mol
LogP3.72
Rot. Bonds7

About 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175143221) has the molecular formula C32H32N6O4S and a molecular weight of 596.71 g/mol. Its IUPAC name is 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175143221
Molecular FormulaC32H32N6O4S
Molecular Weight596.71 g/mol
Exact Mass596.22
IUPAC Name5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2cccnc2C)cc1
InChIInChI=1S/C32H32N6O4S/c1-3-24(39)37-21-6-4-7-22(21)38-31(41)29-26-25-19(13-14-20(33)28(25)43-29)32(35,30(40)27(26)34)17-9-11-18(12-10-17)42-23-8-5-15-36-16(23)2/h3,5,8-15,21-22,27H,1,4,6-7,33-35H2,2H3,(H,37,39)(H,38,41)/t21-,22+,27?,32?/m0/s1
InChIKeyBIBHWLZBOXTEIR-HELJUJJNSA-N
XLogP3.72
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

5,7,11-triamino-7-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138974
5,7,11-triamino-6-oxo-7-(4-propan-2-yloxyphenyl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138816
5,7,11-triamino-6-oxo-7-(5-phenoxypyrimidin-2-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175357701
5,7,11-triamino-7-(2-cyclobutyl-4-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175357380
5,7,11-triamino-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138761
5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175149255
5,7,11-triamino-N-[(1S,2S)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138833
5,7,11-triamino-N-[(1R,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134962
5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175140330
5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175139598
5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175139311
5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 175141976

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175143221) is 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2cccnc2C)cc1.
What is the InChIKey of 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is BIBHWLZBOXTEIR-HELJUJJNSA-N. The full InChI is InChI=1S/C32H32N6O4S/c1-3-24(39)37-21-6-4-7-22(21)38-31(41)29-26-25-19(13-14-20(33)28(25)43-29)32(35,30(40)27(26)34)17-9-11-18(12-10-17)42-23-8-5-15-36-16(23)2/h3,5,8-15,21-22,27H,1,4,6-7,33-35H2,2H3,(H,37,39)(H,38,41)/t21-,22+,27?,32?/m0/s1.
What are the key properties of 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 3.72, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175143221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).