[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C24H29N5O4S — CID 58695919

IUPAC[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc2nc(OCCCN(C)C)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c2c1
InChIInChI=1S/C24H29N5O4S/c1-17-7-8-19-18(16-17)21(22(29(31)32)23(25-19)33-14-5-9-26(2)3)27-10-12-28(13-11-27)24(30)20-6-4-15-34-20/h4,6-8,15-16H,5,9-14H2,1-3H3
InChIKeyDEQGRYYNZQTJCZ-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.81
Rot. Bonds8

About [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 58695919) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID58695919
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc2nc(OCCCN(C)C)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c2c1
InChIInChI=1S/C24H29N5O4S/c1-17-7-8-19-18(16-17)21(22(29(31)32)23(25-19)33-14-5-9-26(2)3)27-10-12-28(13-11-27)24(30)20-6-4-15-34-20/h4,6-8,15-16H,5,9-14H2,1-3H3
InChIKeyDEQGRYYNZQTJCZ-UHFFFAOYSA-N
XLogP3.81
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 58695919) is [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1ccc2nc(OCCCN(C)C)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c2c1.
What is the InChIKey of [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is DEQGRYYNZQTJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-17-7-8-19-18(16-17)21(22(29(31)32)23(25-19)33-14-5-9-26(2)3)27-10-12-28(13-11-27)24(30)20-6-4-15-34-20/h4,6-8,15-16H,5,9-14H2,1-3H3.
What are the key properties of [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 483.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 58695919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).