N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide

C30H39ClN4O2 — CID 10885865

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide
SMILESCC1CCN(CCCCCCCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C30H39ClN4O2/c1-22-11-15-35(16-12-22)14-6-4-2-3-5-7-30(37)34-26-18-23(21-36)17-25(20-26)33-28-10-13-32-29-19-24(31)8-9-27(28)29/h8-10,13,17-20,22,36H,2-7,11-12,14-16,21H2,1H3,(H,32,33)(H,34,37)
InChIKeyHFTWDZZJDOKKHB-UHFFFAOYSA-N
MW523.12 g/mol
LogP7.14
Rot. Bonds12

About N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide

N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide (PubChem CID 10885865) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide
PubChem CID10885865
Molecular FormulaC30H39ClN4O2
Molecular Weight523.12 g/mol
Exact Mass522.28
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide
SMILESCC1CCN(CCCCCCCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1
InChIInChI=1S/C30H39ClN4O2/c1-22-11-15-35(16-12-22)14-6-4-2-3-5-7-30(37)34-26-18-23(21-36)17-25(20-26)33-28-10-13-32-29-19-24(31)8-9-27(28)29/h8-10,13,17-20,22,36H,2-7,11-12,14-16,21H2,1H3,(H,32,33)(H,34,37)
InChIKeyHFTWDZZJDOKKHB-UHFFFAOYSA-N
XLogP7.14
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide (CID 10885865) is N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide is CC1CCN(CCCCCCCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide?
The InChIKey is HFTWDZZJDOKKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c1-22-11-15-35(16-12-22)14-6-4-2-3-5-7-30(37)34-26-18-23(21-36)17-25(20-26)33-28-10-13-32-29-19-24(31)8-9-27(28)29/h8-10,13,17-20,22,36H,2-7,11-12,14-16,21H2,1H3,(H,32,33)(H,34,37).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide?
N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide has a molecular weight of 523.12 g/mol, XLogP of 7.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methylpiperidin-1-yl)octanamide is sourced from PubChem (CID 10885865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).