[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

C22H33N3O2 — CID 29002207

IUPAC[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN1CCN(C2(C(=O)N3CC[C@H](COC)C3)Cc3ccccc3C2)CC1
InChIInChI=1S/C22H33N3O2/c1-3-23-10-12-25(13-11-23)22(14-19-6-4-5-7-20(19)15-22)21(26)24-9-8-18(16-24)17-27-2/h4-7,18H,3,8-17H2,1-2H3/t18-/m0/s1
InChIKeyQBPUXUNWVJBRNN-SFHVURJKSA-N
MW371.53 g/mol
LogP1.66
Rot. Bonds5

About [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 29002207) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID29002207
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN1CCN(C2(C(=O)N3CC[C@H](COC)C3)Cc3ccccc3C2)CC1
InChIInChI=1S/C22H33N3O2/c1-3-23-10-12-25(13-11-23)22(14-19-6-4-5-7-20(19)15-22)21(26)24-9-8-18(16-24)17-27-2/h4-7,18H,3,8-17H2,1-2H3/t18-/m0/s1
InChIKeyQBPUXUNWVJBRNN-SFHVURJKSA-N
XLogP1.66
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(4-methyl-1-piperazinyl)carbonyl]-N-(2-phenylethyl)-2-indanamine
CID 56898469
(3S)-1-({2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-2,3-dihydro-1H-inden-2-yl}carbonyl)-3-pyrrolidinol
CID 25279092
N-[2-(acetylamino)ethyl]-2-(1-piperidinyl)-2-indanecarboxamide
CID 26327603
(2R*,6S*)-2,6-dimethyl-4-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}morpholine
CID 26398421
N-cyclopentyl-2-(4-ethyl-1-piperazinyl)-2-indanecarboxamide
CID 28250827
1-({2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2,3-dihydro-1H-inden-2-yl}carbonyl)azepane
CID 28392187
N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(1-piperidinyl)-2-indanecarboxamide
CID 42211217
N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide
CID 45218820
2-(1-piperidinyl)-N-3-pyrrolidinyl-2-indanecarboxamide
CID 56881954
2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N,N-dimethyl-2-indanecarboxamide
CID 56886738
N-(3-hydroxypropyl)-2-(1-piperidinyl)-2-indanecarboxamide
CID 56899775
(2R*,6S*)-2,6-dimethyl-4-[2-(4-morpholinylcarbonyl)-2,3-dihydro-1H-inden-2-yl]morpholine
CID 56906924

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 29002207) is [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is CCN1CCN(C2(C(=O)N3CC[C@H](COC)C3)Cc3ccccc3C2)CC1.
What is the InChIKey of [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QBPUXUNWVJBRNN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-3-23-10-12-25(13-11-23)22(14-19-6-4-5-7-20(19)15-22)21(26)24-9-8-18(16-24)17-27-2/h4-7,18H,3,8-17H2,1-2H3/t18-/m0/s1.
What are the key properties of [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 371.53 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 29002207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).