N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide

C25H38N4O5S — CID 4091366

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 4091366) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
• PubChem CID: 4091366
• Molecular Formula: C25H38N4O5S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.26
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
• SMILES: O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
• InChI: InChI=1S/C25H38N4O5S/c30-24(26-11-3-12-27-13-6-21-4-1-2-5-23(21)20-27)22-7-14-28(15-8-22)35(31,32)29-16-9-25(10-17-29)33-18-19-34-25/h1-2,4-5,22H,3,6-20H2,(H,26,30)
• InChIKey: DLQTUWJCJZRTAI-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (CID 4091366) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

The InChIKey is DLQTUWJCJZRTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c30-24(26-11-3-12-27-13-6-21-4-1-2-5-23(21)20-27)22-7-14-28(15-8-22)35(31,32)29-16-9-25(10-17-29)33-18-19-34-25/h1-2,4-5,22H,3,6-20H2,(H,26,30).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 4091366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).