3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone

C24H30N4O4S — CID 53079172

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCCC(C(=O)N3CCc4ccccc4C3)C2)c[nH]1)N1CCCC1
InChIInChI=1S/C24H30N4O4S/c29-23(27-13-9-18-6-1-2-7-19(18)16-27)20-8-5-12-28(17-20)33(31,32)21-14-22(25-15-21)24(30)26-10-3-4-11-26/h1-2,6-7,14-15,20,25H,3-5,8-13,16-17H2
InChIKeyWIEVMFDVIQVNKF-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.24
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone (PubChem CID 53079172) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
PubChem CID53079172
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCCC(C(=O)N3CCc4ccccc4C3)C2)c[nH]1)N1CCCC1
InChIInChI=1S/C24H30N4O4S/c29-23(27-13-9-18-6-1-2-7-19(18)16-27)20-8-5-12-28(17-20)33(31,32)21-14-22(25-15-21)24(30)26-10-3-4-11-26/h1-2,6-7,14-15,20,25H,3-5,8-13,16-17H2
InChIKeyWIEVMFDVIQVNKF-UHFFFAOYSA-N
XLogP2.24
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
(3S)-N-benzyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058426
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
CID 93058366
7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282242
[4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134018876
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216
(3R)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058388
(3S)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058387
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
(3S)-N-(3,4-dimethylphenyl)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044131
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 97044170

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone (CID 53079172) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone is O=C(c1cc(S(=O)(=O)N2CCCC(C(=O)N3CCc4ccccc4C3)C2)c[nH]1)N1CCCC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?
The InChIKey is WIEVMFDVIQVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c29-23(27-13-9-18-6-1-2-7-19(18)16-27)20-8-5-12-28(17-20)33(31,32)21-14-22(25-15-21)24(30)26-10-3-4-11-26/h1-2,6-7,14-15,20,25H,3-5,8-13,16-17H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone has a molecular weight of 470.60 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 53079172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).