tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

C93H113N17O6S3 — CID 159819575

About tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid

tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (PubChem CID 159819575) has the molecular formula C93H113N17O6S3 and a molecular weight of 1661.24 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 159819575
• Molecular Formula: C93H113N17O6S3
• Molecular Weight: 1661.24 g/mol
• Exact Mass: 1659.82
• IUPAC Name: tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid
• SMILES: C1CCNCC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.O=C(c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1)N1CCNCC1
• InChI: InChI=1S/C34H42N6O3S.C29H34N6OS.C25H26N4O2S.C5H11N/c1-34(2,3)43-33(42)40-18-16-39(17-19-40)32(41)31-21-25-9-8-24(20-30(25)44-31)28-22-29(26-23-35-12-10-27(26)37-28)36-11-7-15-38-13-5-4-6-14-38;36-29(35-15-10-30-11-16-35)28-18-22-6-5-21(17-27(22)37-28)25-19-26(23-20-31-9-7-24(23)33-25)32-8-4-14-34-12-2-1-3-13-34;30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29;1-2-4-6-5-3-1/h8-10,12,20-23H,4-7,11,13-19H2,1-3H3,(H,36,37);5-7,9,17-20,30H,1-4,8,10-16H2,(H,32,33);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);6H,1-5H2
• InChIKey: NMBFPQRSSVLGKR-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 254.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1661.24
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid (CID 159819575) is tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is C1CCNCC1.CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.O=C(O)c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1.O=C(c1cc2ccc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)cc2s1)N1CCNCC1.

What is the InChIKey of tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is NMBFPQRSSVLGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3S.C29H34N6OS.C25H26N4O2S.C5H11N/c1-34(2,3)43-33(42)40-18-16-39(17-19-40)32(41)31-21-25-9-8-24(20-30(25)44-31)28-22-29(26-23-35-12-10-27(26)37-28)36-11-7-15-38-13-5-4-6-14-38;36-29(35-15-10-30-11-16-35)28-18-22-6-5-21(17-27(22)37-28)25-19-26(23-20-31-9-7-24(23)33-25)32-8-4-14-34-12-2-1-3-13-34;30-25(31)24-14-18-6-5-17(13-23(18)32-24)21-15-22(19-16-26-9-7-20(19)28-21)27-8-4-12-29-10-2-1-3-11-29;1-2-4-6-5-3-1/h8-10,12,20-23H,4-7,11,13-19H2,1-3H3,(H,36,37);5-7,9,17-20,30H,1-4,8,10-16H2,(H,32,33);5-7,9,13-16H,1-4,8,10-12H2,(H,27,28)(H,30,31);6H,1-5H2.

What are the key properties of tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid?

tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 1661.24 g/mol, XLogP of 17.59, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate;piperazin-1-yl-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophen-2-yl]methanone;piperidine;6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 159819575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).