[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate

C40H41ClN4O6 — CID 11814534

IUPAC[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
SMILESCC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C40H41ClN4O6/c1-25-30(40(50)38-32(39(25)49)10-8-11-35(38)46)9-4-2-5-12-37(48)51-24-26-19-28(43-33-15-16-42-34-21-27(41)13-14-31(33)34)22-29(20-26)44-36(47)23-45-17-6-3-7-18-45/h8,10-11,13-16,19-22,46H,2-7,9,12,17-18,23-24H2,1H3,(H,42,43)(H,44,47)
InChIKeyFAIRTFKOJZPOTL-UHFFFAOYSA-N
MW709.24 g/mol
LogP8.15
Rot. Bonds13

About [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate

[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate (PubChem CID 11814534) has the molecular formula C40H41ClN4O6 and a molecular weight of 709.24 g/mol. Its IUPAC name is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate.

Molecular Properties

Compound Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
PubChem CID11814534
Molecular FormulaC40H41ClN4O6
Molecular Weight709.24 g/mol
Exact Mass708.27
IUPAC Name[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
SMILESCC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C40H41ClN4O6/c1-25-30(40(50)38-32(39(25)49)10-8-11-35(38)46)9-4-2-5-12-37(48)51-24-26-19-28(43-33-15-16-42-34-21-27(41)13-14-31(33)34)22-29(20-26)44-36(47)23-45-17-6-3-7-18-45/h8,10-11,13-16,19-22,46H,2-7,9,12,17-18,23-24H2,1H3,(H,42,43)(H,44,47)
InChIKeyFAIRTFKOJZPOTL-UHFFFAOYSA-N
XLogP8.15
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.24
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate with MolForge

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Related Compounds

3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 25146412
N-[3-[(6-chloroquinolin-4-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]-2-piperidin-1-ylacetamide
CID 45271965
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-3-(4-methylpiperidin-1-yl)propanamide
CID 11144867
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
7-chloro-N-[4-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 24774969
3-[(7-chloroquinolin-4-yl)amino]phenol;hydrochloride
CID 24884898
13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid
CID 156874842
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine;1,8-dibromooctane
CID 23016541
N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131

Frequently Asked Questions

What is the IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate (CID 11814534) is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate.
What is the SMILES notation for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The canonical SMILES for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate is CC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The InChIKey is FAIRTFKOJZPOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN4O6/c1-25-30(40(50)38-32(39(25)49)10-8-11-35(38)46)9-4-2-5-12-37(48)51-24-26-19-28(43-33-15-16-42-34-21-27(41)13-14-31(33)34)22-29(20-26)44-36(47)23-45-17-6-3-7-18-45/h8,10-11,13-16,19-22,46H,2-7,9,12,17-18,23-24H2,1H3,(H,42,43)(H,44,47).
What are the key properties of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate has a molecular weight of 709.24 g/mol, XLogP of 8.15, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate is sourced from PubChem (CID 11814534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).