N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide

C26H28N2O5 — CID 138490731

IUPACN-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C26H28N2O5/c1-16-7-4-5-9-20(16)22-14-24(29)33-23-13-19(10-11-21(22)23)32-17(2)26(31)28-12-6-8-18(15-28)25(30)27-3/h4-5,7,9-11,13-14,17-18H,6,8,12,15H2,1-3H3,(H,27,30)
InChIKeyDYLIWWWDVWRZBO-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.52
Rot. Bonds5

About N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide

N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide (PubChem CID 138490731) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
PubChem CID138490731
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC NameN-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C26H28N2O5/c1-16-7-4-5-9-20(16)22-14-24(29)33-23-13-19(10-11-21(22)23)32-17(2)26(31)28-12-6-8-18(15-28)25(30)27-3/h4-5,7,9-11,13-14,17-18H,6,8,12,15H2,1-3H3,(H,27,30)
InChIKeyDYLIWWWDVWRZBO-UHFFFAOYSA-N
XLogP3.52
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
methyl (3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate;(3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 175817141
ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
CID 175046208

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
The IUPAC name of N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide (CID 138490731) is N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
The canonical SMILES for N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide is CNC(=O)C1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1.
What is the InChIKey of N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
The InChIKey is DYLIWWWDVWRZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-7-4-5-9-20(16)22-14-24(29)33-23-13-19(10-11-21(22)23)32-17(2)26(31)28-12-6-8-18(15-28)25(30)27-3/h4-5,7,9-11,13-14,17-18H,6,8,12,15H2,1-3H3,(H,27,30).
What are the key properties of N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide?
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 138490731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).