1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione

C72H104F2N12O6 — CID 170342912

About 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione

1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione (PubChem CID 170342912) has the molecular formula C72H104F2N12O6 and a molecular weight of 1271.70 g/mol. Its IUPAC name is 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione.

Molecular Properties

• Compound Name: 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione
• PubChem CID: 170342912
• Molecular Formula: C72H104F2N12O6
• Molecular Weight: 1271.70 g/mol
• Exact Mass: 1270.82
• IUPAC Name: 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione
• SMILES: CC1CN(CCCCCCCCCCC(=O)CCC(=O)N2CCN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)C(C)C2)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2[nH]c(=O)c(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C72H104F2N12O6/c1-49-39-83(45-65(89)85-47-71(5,6)67-62(85)35-55(69(91)77-67)33-53-18-22-57(73)23-19-53)59(37-75-49)43-80-30-29-79(41-51(80)3)28-16-14-12-10-9-11-13-15-17-61(87)26-27-64(88)82-32-31-81(52(4)42-82)44-60-38-76-50(2)40-84(60)46-66(90)86-48-72(7,8)68-63(86)36-56(70(92)78-68)34-54-20-24-58(74)25-21-54/h18-25,35-36,49-52,59-60,75-76H,9-17,26-34,37-48H2,1-8H3,(H,77,91)(H,78,92)/t49-,50-,51?,52?,59-,60-/m1/s1
• InChIKey: CPFVHJCKBQWFIL-YVRFFMNHSA-N
• XLogP: 7.20
• TPSA: 183.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.70
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione?

The IUPAC name of 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione (CID 170342912) is 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione.

What is the SMILES notation for 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione?

The canonical SMILES for 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione is CC1CN(CCCCCCCCCCC(=O)CCC(=O)N2CCN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)C(C)C2)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2[nH]c(=O)c(Cc3ccc(F)cc3)cc21.

What is the InChIKey of 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione?

The InChIKey is CPFVHJCKBQWFIL-YVRFFMNHSA-N. The full InChI is InChI=1S/C72H104F2N12O6/c1-49-39-83(45-65(89)85-47-71(5,6)67-62(85)35-55(69(91)77-67)33-53-18-22-57(73)23-19-53)59(37-75-49)43-80-30-29-79(41-51(80)3)28-16-14-12-10-9-11-13-15-17-61(87)26-27-64(88)82-32-31-81(52(4)42-82)44-60-38-76-50(2)40-84(60)46-66(90)86-48-72(7,8)68-63(86)36-56(70(92)78-68)34-54-20-24-58(74)25-21-54/h18-25,35-36,49-52,59-60,75-76H,9-17,26-34,37-48H2,1-8H3,(H,77,91)(H,78,92)/t49-,50-,51?,52?,59-,60-/m1/s1.

What are the key properties of 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione?

1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione has a molecular weight of 1271.70 g/mol, XLogP of 7.20, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,14-bis[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,4-dione is sourced from PubChem (CID 170342912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).