6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H26N6O2S — CID 134600273

About 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 134600273) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 134600273
• Molecular Formula: C29H26N6O2S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.18
• IUPAC Name: 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[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)c1sc2nccc3c2c1[nH]c(=C)n3-c1cccc(-c2cccnc2)c1
• InChI: InChI=1S/C29H26N6O2S/c1-3-24(36)33-21-10-5-11-22(21)34-28(37)27-26-25-23(12-14-31-29(25)38-27)35(17(2)32-26)20-9-4-7-18(15-20)19-8-6-13-30-16-19/h3-4,6-9,12-16,21-22,32H,1-2,5,10-11H2,(H,33,36)(H,34,37)/t21-,22+/m0/s1
• InChIKey: RNHVWWSEYJFWGF-FCHUYYIVSA-N
• XLogP: 4.27
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 134600273) is 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[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)c1sc2nccc3c2c1[nH]c(=C)n3-c1cccc(-c2cccnc2)c1.

What is the InChIKey of 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is RNHVWWSEYJFWGF-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-3-24(36)33-21-10-5-11-22(21)34-28(37)27-26-25-23(12-14-31-29(25)38-27)35(17(2)32-26)20-9-4-7-18(15-20)19-8-6-13-30-16-19/h3-4,6-9,12-16,21-22,32H,1-2,5,10-11H2,(H,33,36)(H,34,37)/t21-,22+/m0/s1.

What are the key properties of 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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 522.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methylidene-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-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 134600273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).