[8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone

C55H63N11O5S2 — CID 144766987

About [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone

[8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone (PubChem CID 144766987) has the molecular formula C55H63N11O5S2 and a molecular weight of 1022.31 g/mol. Its IUPAC name is [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone.

Molecular Properties

• Compound Name: [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone
• PubChem CID: 144766987
• Molecular Formula: C55H63N11O5S2
• Molecular Weight: 1022.31 g/mol
• Exact Mass: 1021.45
• IUPAC Name: [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone
• SMILES: C=C(/C=C\N(C)C)c1cc2c(cc1OC)OCc1c(C(=O)N3CCNCC3(C)C)nn(-c3ccsc3)c1-2.COc1cc2c(cc1-c1ccn(C)c1)-c1c(c(C(=O)N3CCNCC3(C)C)nn1-c1ccsc1)CN2
• InChI: InChI=1S/C28H33N5O3S.C27H30N6O2S/c1-18(7-10-31(4)5)20-13-21-24(14-23(20)35-6)36-15-22-25(27(34)32-11-9-29-17-28(32,2)3)30-33(26(21)22)19-8-12-37-16-19;1-27(2)16-28-7-9-32(27)26(34)24-21-13-29-22-12-23(35-4)19(17-5-8-31(3)14-17)11-20(22)25(21)33(30-24)18-6-10-36-15-18/h7-8,10,12-14,16,29H,1,9,11,15,17H2,2-6H3;5-6,8,10-12,14-15,28-29H,7,9,13,16H2,1-4H3/b10-7-
• InChIKey: CVYRZRKWXXKZOU-VEZAGKLZSA-N
• XLogP: 8.78
• TPSA: 148.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.31
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone?

The IUPAC name of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone (CID 144766987) is [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone.

What is the SMILES notation for [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone?

The canonical SMILES for [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone is C=C(/C=C\N(C)C)c1cc2c(cc1OC)OCc1c(C(=O)N3CCNCC3(C)C)nn(-c3ccsc3)c1-2.COc1cc2c(cc1-c1ccn(C)c1)-c1c(c(C(=O)N3CCNCC3(C)C)nn1-c1ccsc1)CN2.

What is the InChIKey of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone?

The InChIKey is CVYRZRKWXXKZOU-VEZAGKLZSA-N. The full InChI is InChI=1S/C28H33N5O3S.C27H30N6O2S/c1-18(7-10-31(4)5)20-13-21-24(14-23(20)35-6)36-15-22-25(27(34)32-11-9-29-17-28(32,2)3)30-33(26(21)22)19-8-12-37-16-19;1-27(2)16-28-7-9-32(27)26(34)24-21-13-29-22-12-23(35-4)19(17-5-8-31(3)14-17)11-20(22)25(21)33(30-24)18-6-10-36-15-18/h7-8,10,12-14,16,29H,1,9,11,15,17H2,2-6H3;5-6,8,10-12,14-15,28-29H,7,9,13,16H2,1-4H3/b10-7-;.

What are the key properties of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone?

[8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone has a molecular weight of 1022.31 g/mol, XLogP of 8.78, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone;(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-(1-methylpyrrol-3-yl)-1-thiophen-3-yl-4,5-dihydropyrazolo[4,5-c]quinolin-3-yl]methanone is sourced from PubChem (CID 144766987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).