1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

C21H30N6O3 — CID 45199802

IUPAC1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESCOc1ccccc1C1CCCN1C(=O)CCCn1nnnc1CN1CCOCC1
InChIInChI=1S/C21H30N6O3/c1-29-19-8-3-2-6-17(19)18-7-4-10-26(18)21(28)9-5-11-27-20(22-23-24-27)16-25-12-14-30-15-13-25/h2-3,6,8,18H,4-5,7,9-16H2,1H3
InChIKeyNJOIFXVRTMBEKG-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.66
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 45199802) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID45199802
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESCOc1ccccc1C1CCCN1C(=O)CCCn1nnnc1CN1CCOCC1
InChIInChI=1S/C21H30N6O3/c1-29-19-8-3-2-6-17(19)18-7-4-10-26(18)21(28)9-5-11-27-20(22-23-24-27)16-25-12-14-30-15-13-25/h2-3,6,8,18H,4-5,7,9-16H2,1H3
InChIKeyNJOIFXVRTMBEKG-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 97277818
1-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 125156811
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118763003
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]butan-1-one
CID 28685441
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 118763073
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 118787227
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
ethyl (2S)-1-[3-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]propanoyl]piperidine-2-carboxylate
CID 25382715
1-(4-cyclohexyl-1,4-diazepan-1-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 25379471
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (CID 45199802) is 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is COc1ccccc1C1CCCN1C(=O)CCCn1nnnc1CN1CCOCC1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is NJOIFXVRTMBEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-29-19-8-3-2-6-17(19)18-7-4-10-26(18)21(28)9-5-11-27-20(22-23-24-27)16-25-12-14-30-15-13-25/h2-3,6,8,18H,4-5,7,9-16H2,1H3.
What are the key properties of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 414.51 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 45199802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).