N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

C24H29N3O3 — CID 16802050

IUPACN-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCCc2cc(C(CNC(=O)c3ccc4c(c3)OCO4)N3CCCC3)ccc21
InChIInChI=1S/C24H29N3O3/c1-26-10-4-5-17-13-18(6-8-20(17)26)21(27-11-2-3-12-27)15-25-24(28)19-7-9-22-23(14-19)30-16-29-22/h6-9,13-14,21H,2-5,10-12,15-16H2,1H3,(H,25,28)
InChIKeyTZRWMHOXFPFPNK-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 16802050) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID16802050
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN1CCCc2cc(C(CNC(=O)c3ccc4c(c3)OCO4)N3CCCC3)ccc21
InChIInChI=1S/C24H29N3O3/c1-26-10-4-5-17-13-18(6-8-20(17)26)21(27-11-2-3-12-27)15-25-24(28)19-7-9-22-23(14-19)30-16-29-22/h6-9,13-14,21H,2-5,10-12,15-16H2,1H3,(H,25,28)
InChIKeyTZRWMHOXFPFPNK-UHFFFAOYSA-N
XLogP3.36
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 27369685
3,5-dimethyl-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 16802048
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489
3-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]benzamide
CID 40948864
2-methyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]propanamide
CID 40948904
4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577264
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809
5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 27369673
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzamide
CID 16812668
4-ethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577403

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 16802050) is N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is CN1CCCc2cc(C(CNC(=O)c3ccc4c(c3)OCO4)N3CCCC3)ccc21.
What is the InChIKey of N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is TZRWMHOXFPFPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-26-10-4-5-17-13-18(6-8-20(17)26)21(27-11-2-3-12-27)15-25-24(28)19-7-9-22-23(14-19)30-16-29-22/h6-9,13-14,21H,2-5,10-12,15-16H2,1H3,(H,25,28).
What are the key properties of N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16802050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).