ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate

C43H41N3O3S — CID 139917049

About ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 139917049) has the molecular formula C43H41N3O3S and a molecular weight of 679.89 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate
• PubChem CID: 139917049
• Molecular Formula: C43H41N3O3S
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.29
• IUPAC Name: ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(C)C4)ccn2c1=O
• InChI: InChI=1S/C43H41N3O3S/c1-4-49-42(48)36-25-35(29-20-21-29)39-28(2)34(22-23-46(39)41(36)47)38-24-30-26-45(3)27-37(40(30)50-38)44-43(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-19,22-25,29,37,44H,4,20-21,26-27H2,1-3H3
• InChIKey: BHMIEMGPPDPEPN-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate (CID 139917049) is ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(C)C4)ccn2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate?

The InChIKey is BHMIEMGPPDPEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N3O3S/c1-4-49-42(48)36-25-35(29-20-21-29)39-28(2)34(22-23-46(39)41(36)47)38-24-30-26-45(3)27-37(40(30)50-38)44-43(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-19,22-25,29,37,44H,4,20-21,26-27H2,1-3H3.

What are the key properties of ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate?

ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 679.89 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-9-methyl-8-[5-methyl-7-(tritylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 139917049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).