N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide

C27H31N3O6 — CID 41047431

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H31N3O6/c31-26(30-9-1-2-21(30)19-3-5-22-24(14-19)34-13-12-33-22)16-29-10-7-18(8-11-29)27(32)28-20-4-6-23-25(15-20)36-17-35-23/h3-6,14-15,18,21H,1-2,7-13,16-17H2,(H,28,32)/t21-/m0/s1
InChIKeyVIZLMBAWPBFELP-NRFANRHFSA-N
MW493.56 g/mol
LogP3.20
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 41047431) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID41047431
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H31N3O6/c31-26(30-9-1-2-21(30)19-3-5-22-24(14-19)34-13-12-33-22)16-29-10-7-18(8-11-29)27(32)28-20-4-6-23-25(15-20)36-17-35-23/h3-6,14-15,18,21H,1-2,7-13,16-17H2,(H,28,32)/t21-/m0/s1
InChIKeyVIZLMBAWPBFELP-NRFANRHFSA-N
XLogP3.20
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17418289
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 42928010
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxamide
CID 8995762
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 46595245
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 40846595
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide
CID 40927516
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide (CID 41047431) is N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is VIZLMBAWPBFELP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N3O6/c31-26(30-9-1-2-21(30)19-3-5-22-24(14-19)34-13-12-33-22)16-29-10-7-18(8-11-29)27(32)28-20-4-6-23-25(15-20)36-17-35-23/h3-6,14-15,18,21H,1-2,7-13,16-17H2,(H,28,32)/t21-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 41047431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).