1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine

C27H38N4O5S — CID 66998718

About 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine

1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine (PubChem CID 66998718) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine.

Molecular Properties

• Compound Name: 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine
• PubChem CID: 66998718
• Molecular Formula: C27H38N4O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine
• SMILES: CN1CCC(C(=O)Nc2ccc(N(C3CCN(C(=O)OC(C)(C)C)CC3)S(=O)O)c3ccccc23)CC1
• InChI: InChI=1S/C27H38N4O5S/c1-27(2,3)36-26(33)30-17-13-20(14-18-30)31(37(34)35)24-10-9-23(21-7-5-6-8-22(21)24)28-25(32)19-11-15-29(4)16-12-19/h5-10,19-20H,11-18H2,1-4H3,(H,28,32)(H,34,35)
• InChIKey: GVTNYNRAQVWWMX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?

The IUPAC name of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine (CID 66998718) is 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine.

What is the SMILES notation for 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?

The canonical SMILES for 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine is CN1CCC(C(=O)Nc2ccc(N(C3CCN(C(=O)OC(C)(C)C)CC3)S(=O)O)c3ccccc23)CC1.

What is the InChIKey of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?

The InChIKey is GVTNYNRAQVWWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-27(2,3)36-26(33)30-17-13-20(14-18-30)31(37(34)35)24-10-9-23(21-7-5-6-8-22(21)24)28-25(32)19-11-15-29(4)16-12-19/h5-10,19-20H,11-18H2,1-4H3,(H,28,32)(H,34,35).

What are the key properties of 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine?

1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine has a molecular weight of 530.69 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine is sourced from PubChem (CID 66998718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).