2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride

C30H43ClN6O3 — CID 140561555

IUPAC2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride
SMILESCCN1C(=O)CCc2cc(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c(C)cc21.Cl
InChIInChI=1S/C30H42N6O3.ClH/c1-6-36-27-15-22(4)26(16-23(27)11-12-29(36)38)34(19-28(37)32-14-13-31-21(2)3)20-30(39)33(5)35-17-24-9-7-8-10-25(24)18-35;/h7-10,15-16,21,31H,6,11-14,17-20H2,1-5H3,(H,32,37);1H
InChIKeyQZRMNPDEKFLKOX-UHFFFAOYSA-N
MW571.17 g/mol
LogP3.03
Rot. Bonds11

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride (PubChem CID 140561555) has the molecular formula C30H43ClN6O3 and a molecular weight of 571.17 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride
PubChem CID140561555
Molecular FormulaC30H43ClN6O3
Molecular Weight571.17 g/mol
Exact Mass570.31
IUPAC Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride
SMILESCCN1C(=O)CCc2cc(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c(C)cc21.Cl
InChIInChI=1S/C30H42N6O3.ClH/c1-6-36-27-15-22(4)26(16-23(27)11-12-29(36)38)34(19-28(37)32-14-13-31-21(2)3)20-30(39)33(5)35-17-24-9-7-8-10-25(24)18-35;/h7-10,15-16,21,31H,6,11-14,17-20H2,1-5H3,(H,32,37);1H
InChIKeyQZRMNPDEKFLKOX-UHFFFAOYSA-N
XLogP3.03
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.17
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride (CID 140561555) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride is CCN1C(=O)CCc2cc(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c(C)cc21.Cl.
What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
The InChIKey is QZRMNPDEKFLKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3.ClH/c1-6-36-27-15-22(4)26(16-23(27)11-12-29(36)38)34(19-28(37)32-14-13-31-21(2)3)20-30(39)33(5)35-17-24-9-7-8-10-25(24)18-35;/h7-10,15-16,21,31H,6,11-14,17-20H2,1-5H3,(H,32,37);1H.
What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride has a molecular weight of 571.17 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 140561555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).