N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

C23H32N4O5S — CID 124648410

IUPACN-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
SMILESCCn1cc(C(=O)N[C@H](CCSC)C(=O)NCCCN(C)C)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C23H32N4O5S/c1-5-27-13-16(21(28)15-11-19-20(12-18(15)27)32-14-31-19)22(29)25-17(7-10-33-4)23(30)24-8-6-9-26(2)3/h11-13,17H,5-10,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m1/s1
InChIKeyBVZOAGRUKKDNTI-QGZVFWFLSA-N
MW476.60 g/mol
LogP1.67
Rot. Bonds11

About N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide (PubChem CID 124648410) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
PubChem CID124648410
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC NameN-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
SMILESCCn1cc(C(=O)N[C@H](CCSC)C(=O)NCCCN(C)C)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C23H32N4O5S/c1-5-27-13-16(21(28)15-11-19-20(12-18(15)27)32-14-31-19)22(29)25-17(7-10-33-4)23(30)24-8-6-9-26(2)3/h11-13,17H,5-10,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m1/s1
InChIKeyBVZOAGRUKKDNTI-QGZVFWFLSA-N
XLogP1.67
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
CID 73257046
5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 51523205
methyl 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
CID 78595997
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
CID 8022644
5-ethyl-N-[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 56737605
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811
5-ethyl-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-oxopropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401839
5-ethyl-N-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401790
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 40854326
(2R)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 39847119
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The IUPAC name of N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide (CID 124648410) is N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide.
What is the SMILES notation for N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The canonical SMILES for N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide is CCn1cc(C(=O)N[C@H](CCSC)C(=O)NCCCN(C)C)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The InChIKey is BVZOAGRUKKDNTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-5-27-13-16(21(28)15-11-19-20(12-18(15)27)32-14-31-19)22(29)25-17(7-10-33-4)23(30)24-8-6-9-26(2)3/h11-13,17H,5-10,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 1.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide is sourced from PubChem (CID 124648410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).