ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate

C31H31F2N5O5 — CID 155775763

About ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate

ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 155775763) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate
• PubChem CID: 155775763
• Molecular Formula: C31H31F2N5O5
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.23
• IUPAC Name: ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate
• SMILES: CCOC(=O)c1ccc2ccc(-c3cnc4[nH]c5c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c5c4c3N(C)C)cn2c1=O
• InChI: InChI=1S/C31H31F2N5O5/c1-8-42-29(40)18-12-11-17-10-9-16(15-38(17)28(18)39)19-14-34-27-23(26(19)36(5)6)22-24(33)20(32)13-21(25(22)35-27)37(7)30(41)43-31(2,3)4/h9-15H,8H2,1-7H3,(H,34,35)
• InChIKey: DSPXVFFOXSDBCS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

The IUPAC name of ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate (CID 155775763) is ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1ccc2ccc(-c3cnc4[nH]c5c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c5c4c3N(C)C)cn2c1=O.

What is the InChIKey of ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

The InChIKey is DSPXVFFOXSDBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O5/c1-8-42-29(40)18-12-11-17-10-9-16(15-38(17)28(18)39)19-14-34-27-23(26(19)36(5)6)22-24(33)20(32)13-21(25(22)35-27)37(7)30(41)43-31(2,3)4/h9-15H,8H2,1-7H3,(H,34,35).

What are the key properties of ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate?

ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 591.62 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 155775763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).