7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide

C34H36N4O3 — CID 90688755

IUPAC7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCOCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4cc5ccccc5c5ccccc45)CC3)c2c1
InChIInChI=1S/C34H36N4O3/c1-41-22-23-10-11-30-31(34(35)40)20-33(39)38(32(30)18-23)17-16-37-14-12-26(13-15-37)36-21-25-19-24-6-2-3-7-27(24)29-9-5-4-8-28(25)29/h2-11,18-20,26,36H,12-17,21-22H2,1H3,(H2,35,40)
InChIKeyBPKDBQGARHAILX-UHFFFAOYSA-N
MW548.69 g/mol
LogP4.81
Rot. Bonds9

About 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide

7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide (PubChem CID 90688755) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide
PubChem CID90688755
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCOCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4cc5ccccc5c5ccccc45)CC3)c2c1
InChIInChI=1S/C34H36N4O3/c1-41-22-23-10-11-30-31(34(35)40)20-33(39)38(32(30)18-23)17-16-37-14-12-26(13-15-37)36-21-25-19-24-6-2-3-7-27(24)29-9-5-4-8-28(25)29/h2-11,18-20,26,36H,12-17,21-22H2,1H3,(H2,35,40)
InChIKeyBPKDBQGARHAILX-UHFFFAOYSA-N
XLogP4.81
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide with MolForge

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Related Compounds

1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
CID 90845266
1-[2-[4-(1-benzofuran-5-ylmethylamino)piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
CID 91360689
7-(methoxymethyl)-2-oxo-1-[2-[4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide
CID 90766370
1-[2-[4-[(4-tert-butylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-4-carboxamide
CID 59397946
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-4-carboxamide;hydrochloride
CID 67537611
1-[2-[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]ethyl]-N-methyl-2-oxoquinoline-4-carboxamide
CID 59398436
7-methoxy-N-methyl-2-oxo-1-[2-[4-[(4-pyrrolidin-1-ylphenyl)methylamino]piperidin-1-yl]ethyl]quinoline-4-carboxamide
CID 67537347
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-4-methylquinolin-2-one
CID 59397839
4-amino-1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinolin-2-one
CID 59398359
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-N-methyl-2-oxoquinoline-5-carboxamide;hydrochloride
CID 67539031
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one
CID 15985442
methyl N-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinolin-5-yl]carbamate
CID 59398005

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide?
The IUPAC name of 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide (CID 90688755) is 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide?
The canonical SMILES for 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide is COCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4cc5ccccc5c5ccccc45)CC3)c2c1.
What is the InChIKey of 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide?
The InChIKey is BPKDBQGARHAILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-41-22-23-10-11-30-31(34(35)40)20-33(39)38(32(30)18-23)17-16-37-14-12-26(13-15-37)36-21-25-19-24-6-2-3-7-27(24)29-9-5-4-8-28(25)29/h2-11,18-20,26,36H,12-17,21-22H2,1H3,(H2,35,40).
What are the key properties of 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide?
7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-2-oxo-1-[2-[4-(phenanthren-9-ylmethylamino)piperidin-1-yl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 90688755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).