1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

C21H30N6O3 — CID 164633218

IUPAC1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOCCn1nnnc1[C@]1(N2CCCC2)CCN(C(=O)Cc2cccc(OC)c2)C1
InChIInChI=1S/C21H30N6O3/c1-29-13-12-27-20(22-23-24-27)21(26-9-3-4-10-26)8-11-25(16-21)19(28)15-17-6-5-7-18(14-17)30-2/h5-7,14H,3-4,8-13,15-16H2,1-2H3/t21-/m0/s1
InChIKeyVJFSGKBEYSYMCU-NRFANRHFSA-N
MW414.51 g/mol
LogP1.09
Rot. Bonds8

About 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 164633218) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID164633218
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOCCn1nnnc1[C@]1(N2CCCC2)CCN(C(=O)Cc2cccc(OC)c2)C1
InChIInChI=1S/C21H30N6O3/c1-29-13-12-27-20(22-23-24-27)21(26-9-3-4-10-26)8-11-25(16-21)19(28)15-17-6-5-7-18(14-17)30-2/h5-7,14H,3-4,8-13,15-16H2,1-2H3/t21-/m0/s1
InChIKeyVJFSGKBEYSYMCU-NRFANRHFSA-N
XLogP1.09
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3812253
1-[(3R)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 129484596
8-[2-(3-methoxyphenyl)acetyl]-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131662405
2-(3-methoxyphenyl)-1-[(5R)-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 97483457
1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 124820749
(5R)-7-(2-hydroxyethyl)-2-[2-(3-methoxyphenyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97115699
(3R)-1'-[2-(3-methoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92599236
2-(3-methoxyphenyl)-1-[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]ethanone
CID 97440556
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909
(6S)-2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97124836
2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510623
1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 97475946

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 164633218) is 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is COCCn1nnnc1[C@]1(N2CCCC2)CCN(C(=O)Cc2cccc(OC)c2)C1.
What is the InChIKey of 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is VJFSGKBEYSYMCU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-29-13-12-27-20(22-23-24-27)21(26-9-3-4-10-26)8-11-25(16-21)19(28)15-17-6-5-7-18(14-17)30-2/h5-7,14H,3-4,8-13,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 414.51 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 164633218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).