1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone

C33H35N5OS — CID 145250623

About 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone (PubChem CID 145250623) has the molecular formula C33H35N5OS and a molecular weight of 549.74 g/mol. Its IUPAC name is 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 145250623
• Molecular Formula: C33H35N5OS
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.26
• IUPAC Name: 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone
• SMILES: C=C[C@H](C)/C=C(\C=C(/C)N(C)C)c1cnc2n[nH]c(-c3cc4c([nH]3)CC(C)=CC=C4c3ccc(C(C)=O)s3)c2c1
• InChI: InChI=1S/C33H35N5OS/c1-8-19(2)13-23(15-21(4)38(6)7)24-16-27-32(36-37-33(27)34-18-24)29-17-26-25(10-9-20(3)14-28(26)35-29)31-12-11-30(40-31)22(5)39/h8-13,15-19,35H,1,14H2,2-7H3,(H,34,36,37)/b21-15+,23-13+/t19-/m0/s1
• InChIKey: JFGXMXUDENREBA-BBZOMPKZSA-N
• XLogP: 7.82
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone (CID 145250623) is 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone is C=C[C@H](C)/C=C(\C=C(/C)N(C)C)c1cnc2n[nH]c(-c3cc4c([nH]3)CC(C)=CC=C4c3ccc(C(C)=O)s3)c2c1.

What is the InChIKey of 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone?

The InChIKey is JFGXMXUDENREBA-BBZOMPKZSA-N. The full InChI is InChI=1S/C33H35N5OS/c1-8-19(2)13-23(15-21(4)38(6)7)24-16-27-32(36-37-33(27)34-18-24)29-17-26-25(10-9-20(3)14-28(26)35-29)31-12-11-30(40-31)22(5)39/h8-13,15-19,35H,1,14H2,2-7H3,(H,34,36,37)/b21-15+,23-13+/t19-/m0/s1.

What are the key properties of 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 549.74 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[(2E,4E,6S)-2-(dimethylamino)-6-methylocta-2,4,7-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-methyl-1,8-dihydrocyclohepta[b]pyrrol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 145250623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).