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

C32H32N6O4S — CID 175138974

About 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

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 (PubChem CID 175138974) has the molecular formula C32H32N6O4S and a molecular weight of 596.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175138974
• Molecular Formula: C32H32N6O4S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.22
• IUPAC Name: 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
• SMILES: C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ccc(C)nc2)cc1
• InChI: InChI=1S/C32H32N6O4S/c1-3-24(39)37-22-5-4-6-23(22)38-31(41)29-26-25-20(13-14-21(33)28(25)43-29)32(35,30(40)27(26)34)17-8-11-18(12-9-17)42-19-10-7-16(2)36-15-19/h3,7-15,22-23,27H,1,4-6,33-35H2,2H3,(H,37,39)(H,38,41)/t22-,23+,27?,32?/m0/s1
• InChIKey: WALZHMZTBOGCMR-LTBJRUMRSA-N
• XLogP: 3.72
• TPSA: 175.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ccc(C)nc2)cc1.

What is the InChIKey of 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?

The InChIKey is WALZHMZTBOGCMR-LTBJRUMRSA-N. The full InChI is InChI=1S/C32H32N6O4S/c1-3-24(39)37-22-5-4-6-23(22)38-31(41)29-26-25-20(13-14-21(33)28(25)43-29)32(35,30(40)27(26)34)17-8-11-18(12-9-17)42-19-10-7-16(2)36-15-19/h3,7-15,22-23,27H,1,4-6,33-35H2,2H3,(H,37,39)(H,38,41)/t22-,23+,27?,32?/m0/s1.

What are the key properties of 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?

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 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-[(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 is sourced from PubChem (CID 175138974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).