(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C21H23N3O5S — CID 26466057

IUPAC(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5S/c1-15-13-17(6-8-19(15)24(26)27)21(25)23-12-4-5-16-14-18(7-9-20(16)23)30(28,29)22-10-2-3-11-22/h6-9,13-14H,2-5,10-12H2,1H3
InChIKeyASZANFYKABFOAG-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.28
Rot. Bonds4

About (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 26466057) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID26466057
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5S/c1-15-13-17(6-8-19(15)24(26)27)21(25)23-12-4-5-16-14-18(7-9-20(16)23)30(28,29)22-10-2-3-11-22/h6-9,13-14H,2-5,10-12H2,1H3
InChIKeyASZANFYKABFOAG-UHFFFAOYSA-N
XLogP3.28
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24527680
methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate
CID 55433839
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
1-methyl-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyridin-2-one
CID 55574428
(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55438422
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 8758893
(3-chlorophenyl)-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17248252
(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55433921
(2-fluoro-4-pyridinyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 52733546
(4-bromo-3-nitrophenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083841
[4-(difluoromethoxy)phenyl]-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17414251

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 26466057) is (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1cc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is ASZANFYKABFOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-13-17(6-8-19(15)24(26)27)21(25)23-12-4-5-16-14-18(7-9-20(16)23)30(28,29)22-10-2-3-11-22/h6-9,13-14H,2-5,10-12H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 429.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 26466057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).