N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide

C26H32N4O4 — CID 40948017

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CCCC3)ccc21
InChIInChI=1S/C26H32N4O4/c1-29-10-4-5-19-14-20(7-8-21(19)29)22(30-11-2-3-12-30)16-28-26(32)25(31)27-15-18-6-9-23-24(13-18)34-17-33-23/h6-9,13-14,22H,2-5,10-12,15-17H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeyDAUVRUZMRXYWRV-JOCHJYFZSA-N
MW464.57 g/mol
LogP2.37
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 40948017) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID40948017
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CCCC3)ccc21
InChIInChI=1S/C26H32N4O4/c1-29-10-4-5-19-14-20(7-8-21(19)29)22(30-11-2-3-12-30)16-28-26(32)25(31)27-15-18-6-9-23-24(13-18)34-17-33-23/h6-9,13-14,22H,2-5,10-12,15-17H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeyDAUVRUZMRXYWRV-JOCHJYFZSA-N
XLogP2.37
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]oxamide
CID 30576318
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 16802050
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 27369962
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949352
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890602
N-[(4-methoxyphenyl)methyl]-N'-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 16801998
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932269
N-ethyl-N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577985
2-methyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]propanamide
CID 40948904
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 30578000

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (CID 40948017) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CCCC3)ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is DAUVRUZMRXYWRV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-29-10-4-5-19-14-20(7-8-21(19)29)22(30-11-2-3-12-30)16-28-26(32)25(31)27-15-18-6-9-23-24(13-18)34-17-33-23/h6-9,13-14,22H,2-5,10-12,15-17H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 464.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 40948017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).