1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid

C30H32N4O5 — CID 167278231

IUPAC1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid
SMILESCOC[C@H]1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCC[C@@H]4C)cc3)cc2o1
InChIInChI=1S/C30H32N4O5/c1-19-5-3-13-32(19)21-9-7-20(8-10-21)26-16-27(35)24(29(36)37)17-34(26)22-11-12-25-28(15-22)39-30(31-25)33-14-4-6-23(33)18-38-2/h7-12,15-17,19,23H,3-6,13-14,18H2,1-2H3,(H,36,37)/t19-,23+/m0/s1
InChIKeyGZDQCABYOWQJFR-WMZHIEFXSA-N
MW528.61 g/mol
LogP4.95
Rot. Bonds7

About 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid

1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 167278231) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid
PubChem CID167278231
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid
SMILESCOC[C@H]1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCC[C@@H]4C)cc3)cc2o1
InChIInChI=1S/C30H32N4O5/c1-19-5-3-13-32(19)21-9-7-20(8-10-21)26-16-27(35)24(29(36)37)17-34(26)22-11-12-25-28(15-22)39-30(31-25)33-14-4-6-23(33)18-38-2/h7-12,15-17,19,23H,3-6,13-14,18H2,1-2H3,(H,36,37)/t19-,23+/m0/s1
InChIKeyGZDQCABYOWQJFR-WMZHIEFXSA-N
XLogP4.95
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid (CID 167278231) is 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid is COC[C@H]1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCC[C@@H]4C)cc3)cc2o1.
What is the InChIKey of 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is GZDQCABYOWQJFR-WMZHIEFXSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-19-5-3-13-32(19)21-9-7-20(8-10-21)26-16-27(35)24(29(36)37)17-34(26)22-11-12-25-28(15-22)39-30(31-25)33-14-4-6-23(33)18-38-2/h7-12,15-17,19,23H,3-6,13-14,18H2,1-2H3,(H,36,37)/t19-,23+/m0/s1.
What are the key properties of 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid?
1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-6-[4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 167278231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).