tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid

C81H96N14O8 — CID 159126826

About tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid

tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid (PubChem CID 159126826) has the molecular formula C81H96N14O8 and a molecular weight of 1393.75 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid
• PubChem CID: 159126826
• Molecular Formula: C81H96N14O8
• Molecular Weight: 1393.75 g/mol
• Exact Mass: 1392.75
• IUPAC Name: tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(C(=O)O)cc3)nc3ccncc23)C1.CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)C4)c4cnccc4n3)cc2)CC1.CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCNC4)c4cnccc4n3)cc2)CC1
• InChI: InChI=1S/C31H39N5O3.C26H31N5O.C24H26N4O4/c1-31(2,3)39-30(38)36-16-12-24(20-36)33-28-18-27(34-26-9-13-32-19-25(26)28)22-5-7-23(8-6-22)29(37)17-21-10-14-35(4)15-11-21;1-31-12-8-18(9-13-31)14-26(32)20-4-2-19(3-5-20)24-15-25(29-21-6-10-27-16-21)22-17-28-11-7-23(22)30-24;1-24(2,3)32-23(31)28-11-9-17(14-28)26-21-12-20(27-19-8-10-25-13-18(19)21)15-4-6-16(7-5-15)22(29)30/h5-9,13,18-19,21,24H,10-12,14-17,20H2,1-4H3,(H,33,34);2-5,7,11,15,17-18,21,27H,6,8-10,12-14,16H2,1H3,(H,29,30);4-8,10,12-13,17H,9,11,14H2,1-3H3,(H,26,27)(H,29,30)
• InChIKey: KGJPWSITSUIVAP-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 262.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.75
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid?

The IUPAC name of tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid (CID 159126826) is tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid.

What is the SMILES notation for tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid?

The canonical SMILES for tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(C(=O)O)cc3)nc3ccncc23)C1.CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)C4)c4cnccc4n3)cc2)CC1.CN1CCC(CC(=O)c2ccc(-c3cc(NC4CCNC4)c4cnccc4n3)cc2)CC1.

What is the InChIKey of tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid?

The InChIKey is KGJPWSITSUIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3.C26H31N5O.C24H26N4O4/c1-31(2,3)39-30(38)36-16-12-24(20-36)33-28-18-27(34-26-9-13-32-19-25(26)28)22-5-7-23(8-6-22)29(37)17-21-10-14-35(4)15-11-21;1-31-12-8-18(9-13-31)14-26(32)20-4-2-19(3-5-20)24-15-25(29-21-6-10-27-16-21)22-17-28-11-7-23(22)30-24;1-24(2,3)32-23(31)28-11-9-17(14-28)26-21-12-20(27-19-8-10-25-13-18(19)21)15-4-6-16(7-5-15)22(29)30/h5-9,13,18-19,21,24H,10-12,14-17,20H2,1-4H3,(H,33,34);2-5,7,11,15,17-18,21,27H,6,8-10,12-14,16H2,1H3,(H,29,30);4-8,10,12-13,17H,9,11,14H2,1-3H3,(H,26,27)(H,29,30).

What are the key properties of tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid?

tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid has a molecular weight of 1393.75 g/mol, XLogP of 14.03, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]-1,6-naphthyridin-4-yl]amino]pyrrolidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-1-[4-[4-(pyrrolidin-3-ylamino)-1,6-naphthyridin-2-yl]phenyl]ethanone;4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid is sourced from PubChem (CID 159126826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).