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

C24H36N4O5S — CID 3236820

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C24H36N4O5S/c29-23(25-10-16-26-11-5-20-3-1-2-4-22(20)19-26)21-6-12-27(13-7-21)34(30,31)28-14-8-24(9-15-28)32-17-18-33-24/h1-4,21H,5-19H2,(H,25,29)
InChIKeyYGCXQYCXNVATOP-UHFFFAOYSA-N
MW492.64 g/mol
LogP0.96
Rot. Bonds6

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 3236820) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
PubChem CID3236820
Molecular FormulaC24H36N4O5S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C24H36N4O5S/c29-23(25-10-16-26-11-5-20-3-1-2-4-22(20)19-26)21-6-12-27(13-7-21)34(30,31)28-14-8-24(9-15-28)32-17-18-33-24/h1-4,21H,5-19H2,(H,25,29)
InChIKeyYGCXQYCXNVATOP-UHFFFAOYSA-N
XLogP0.96
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (CID 3236820) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is YGCXQYCXNVATOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5S/c29-23(25-10-16-26-11-5-20-3-1-2-4-22(20)19-26)21-6-12-27(13-7-21)34(30,31)28-14-8-24(9-15-28)32-17-18-33-24/h1-4,21H,5-19H2,(H,25,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 3236820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).