N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H27N5O4S — CID 129222743

IUPACN-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCO[C@@H]1CN(C)C[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C28H27N5O4S/c1-16-13-18(37-17-7-5-4-6-8-17)9-10-20(16)33-21-11-12-29-27-23(21)24(31-28(33)35)25(38-27)26(34)30-19-14-32(2)15-22(19)36-3/h4-13,19,22H,14-15H2,1-3H3,(H,30,34)(H,31,35)/t19-,22+/m0/s1
InChIKeyQMJUOMBHIRZXPH-SIKLNZKXSA-N
MW529.62 g/mol
LogP5.14
Rot. Bonds6

About N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129222743) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129222743
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC NameN-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCO[C@@H]1CN(C)C[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C28H27N5O4S/c1-16-13-18(37-17-7-5-4-6-8-17)9-10-20(16)33-21-11-12-29-27-23(21)24(31-28(33)35)25(38-27)26(34)30-19-14-32(2)15-22(19)36-3/h4-13,19,22H,14-15H2,1-3H3,(H,30,34)(H,31,35)/t19-,22+/m0/s1
InChIKeyQMJUOMBHIRZXPH-SIKLNZKXSA-N
XLogP5.14
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

N-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223207
N-[(3R,5S)-5-hydroxy-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222766
N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233813
N-[(1R,2R)-2-(methylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475470
N-[(1R,2S)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233567
N-(2-acetamidocyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 146638849
N-[(1R)-2-aminocyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233597
N-[(1S,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233572
N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
CID 160842077
N-[(1S,2R)-2-(dimethylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234101
N-[(3R)-1-methyl-5-oxopiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369208
N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131973864

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129222743) is N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CO[C@@H]1CN(C)C[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is QMJUOMBHIRZXPH-SIKLNZKXSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-16-13-18(37-17-7-5-4-6-8-17)9-10-20(16)33-21-11-12-29-27-23(21)24(31-28(33)35)25(38-27)26(34)30-19-14-32(2)15-22(19)36-3/h4-13,19,22H,14-15H2,1-3H3,(H,30,34)(H,31,35)/t19-,22+/m0/s1.
What are the key properties of N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129222743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).