6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C27H31N5O3 — CID 110122577

IUPAC6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1nccn1-c1cccc(C2CCCN2C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C27H31N5O3/c1-18-28-12-14-30(18)24-9-5-7-20(29-24)21-8-6-13-31(21)25(33)16-32-22-15-19(27(2,3)4)10-11-23(22)35-17-26(32)34/h5,7,9-12,14-15,21H,6,8,13,16-17H2,1-4H3
InChIKeyLMAVIVDMASXJPO-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.96
Rot. Bonds4

About 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 110122577) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID110122577
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1nccn1-c1cccc(C2CCCN2C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C27H31N5O3/c1-18-28-12-14-30(18)24-9-5-7-20(29-24)21-8-6-13-31(21)25(33)16-32-22-15-19(27(2,3)4)10-11-23(22)35-17-26(32)34/h5,7,9-12,14-15,21H,6,8,13,16-17H2,1-4H3
InChIKeyLMAVIVDMASXJPO-UHFFFAOYSA-N
XLogP3.96
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 132773615
1-methyl-3-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 110152840
cyclopentyl-[(2S)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95838436
cyclobutyl-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95838423
2-(4-methoxyphenyl)-1-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95838301
2-methyl-1-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175657108
1-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone
CID 110152781
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
CID 125001747
2-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]acetamide
CID 95815925
1-[2-[6-(2-ethylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110268084
6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 42787930
4-(2-methylbenzimidazol-1-yl)-1-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butan-1-one
CID 110122568

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 110122577) is 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1nccn1-c1cccc(C2CCCN2C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)n1.
What is the InChIKey of 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is LMAVIVDMASXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-18-28-12-14-30(18)24-9-5-7-20(29-24)21-8-6-13-31(21)25(33)16-32-22-15-19(27(2,3)4)10-11-23(22)35-17-26(32)34/h5,7,9-12,14-15,21H,6,8,13,16-17H2,1-4H3.
What are the key properties of 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 473.58 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[2-[2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 110122577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).