(2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C21H30N6O4 — CID 164640341

IUPAC(2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCOCCn1nnnc1[C@]1(N2CCCC2)CCN(C(=O)c2ccc(OC)cc2OC)C1
InChIInChI=1S/C21H30N6O4/c1-29-13-12-27-20(22-23-24-27)21(26-9-4-5-10-26)8-11-25(15-21)19(28)17-7-6-16(30-2)14-18(17)31-3/h6-7,14H,4-5,8-13,15H2,1-3H3/t21-/m0/s1
InChIKeyBNFNAVVSOFAPGF-NRFANRHFSA-N
MW430.51 g/mol
LogP1.17
Rot. Bonds8

About (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

(2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 164640341) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID164640341
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name(2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCOCCn1nnnc1[C@]1(N2CCCC2)CCN(C(=O)c2ccc(OC)cc2OC)C1
InChIInChI=1S/C21H30N6O4/c1-29-13-12-27-20(22-23-24-27)21(26-9-4-5-10-26)8-11-25(15-21)19(28)17-7-6-16(30-2)14-18(17)31-3/h6-7,14H,4-5,8-13,15H2,1-3H3/t21-/m0/s1
InChIKeyBNFNAVVSOFAPGF-NRFANRHFSA-N
XLogP1.17
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 164633218
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119300875
[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19970104
(2,4-dimethoxyphenyl)-[(3R,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 155876839
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
(3R)-1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103581
1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176938

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 164640341) is (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is COCCn1nnnc1[C@]1(N2CCCC2)CCN(C(=O)c2ccc(OC)cc2OC)C1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is BNFNAVVSOFAPGF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-29-13-12-27-20(22-23-24-27)21(26-9-4-5-10-26)8-11-25(15-21)19(28)17-7-6-16(30-2)14-18(17)31-3/h6-7,14H,4-5,8-13,15H2,1-3H3/t21-/m0/s1.
What are the key properties of (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 430.51 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 164640341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).