N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide

C22H34N4O3S — CID 3238713

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C22H34N4O3S/c27-22(20-9-16-26(17-10-20)30(28,29)25-13-3-4-14-25)23-11-5-12-24-15-8-19-6-1-2-7-21(19)18-24/h1-2,6-7,20H,3-5,8-18H2,(H,23,27)
InChIKeyIGKKASDDYVNLHM-UHFFFAOYSA-N
MW434.61 g/mol
LogP1.60
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3238713) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID3238713
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C22H34N4O3S/c27-22(20-9-16-26(17-10-20)30(28,29)25-13-3-4-14-25)23-11-5-12-24-15-8-19-6-1-2-7-21(19)18-24/h1-2,6-7,20H,3-5,8-18H2,(H,23,27)
InChIKeyIGKKASDDYVNLHM-UHFFFAOYSA-N
XLogP1.60
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(diethylamino)sulfonyl]-N-1,2,3,4-tetrahydronaphthalen-1-ylpiperidine-4-carboxamide
CID 3236220
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3236414
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1-(piperidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3240901
1-cyclopentyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide
CID 3241136
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(pyrrolidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3244782
N-(4-fluorobenzyl)-1-(pyrrolidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3448158
1-[(3,5-Dimethylpiperidino)sulfonyl]-N-(4-ethylbenzyl)-4-piperidinecarboxamide
CID 3630366
N-(4-Ethylbenzyl)-1-[(4-methylpiperidino)sulfonyl]-4-piperidinecarboxamide
CID 3689586
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)piperidine-4-carboxamide
CID 4091366
1-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 4216040
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide
CID 4087010
N-(2-phenylethyl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 4099102

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (CID 3238713) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is IGKKASDDYVNLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c27-22(20-9-16-26(17-10-20)30(28,29)25-13-3-4-14-25)23-11-5-12-24-15-8-19-6-1-2-7-21(19)18-24/h1-2,6-7,20H,3-5,8-18H2,(H,23,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3238713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).