(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide

C33H43N3O5 — CID 44512857

IUPAC(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C33H43N3O5/c1-35-31-9-5-4-8-28(31)29(20-32(35)37)27-12-13-34-21-30(27)33(38)36(25-10-11-25)22-24-17-23(7-6-14-39-2)18-26(19-24)41-16-15-40-3/h4-5,8-9,17-20,25,27,30,34H,6-7,10-16,21-22H2,1-3H3/t27-,30+/m1/s1
InChIKeyGQLRKTKPJZISGL-OFSOJUDTSA-N
MW561.72 g/mol
LogP4.03
Rot. Bonds13

About (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide (PubChem CID 44512857) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide
PubChem CID44512857
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C33H43N3O5/c1-35-31-9-5-4-8-28(31)29(20-32(35)37)27-12-13-34-21-30(27)33(38)36(25-10-11-25)22-24-17-23(7-6-14-39-2)18-26(19-24)41-16-15-40-3/h4-5,8-9,17-20,25,27,30,34H,6-7,10-16,21-22H2,1-3H3/t27-,30+/m1/s1
InChIKeyGQLRKTKPJZISGL-OFSOJUDTSA-N
XLogP4.03
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 44473168
CID 44473168
CID 56668837
CID 56668837
CID 56669910
CID 56669910
CID 56683392
CID 56683392
CID 57397916
CID 57397916
CID 57401306
CID 57401306
CID 73504705
CID 73504705
CID 11773976
CID 11773976
CID 44442127
CID 44442127
CID 46230000
CID 46230000
CID 46230001
CID 46230001
CID 46929969
CID 46929969

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide (CID 44512857) is (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide?
The InChIKey is GQLRKTKPJZISGL-OFSOJUDTSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-35-31-9-5-4-8-28(31)29(20-32(35)37)27-12-13-34-21-30(27)33(38)36(25-10-11-25)22-24-17-23(7-6-14-39-2)18-26(19-24)41-16-15-40-3/h4-5,8-9,17-20,25,27,30,34H,6-7,10-16,21-22H2,1-3H3/t27-,30+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide has a molecular weight of 561.72 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 44512857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).