2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

C34H33N5O3 — CID 118118352

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(-c7ccccc7)cnc6C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C34H33N5O3/c1-23-10-15-29(33(40)36-23)39-20-28-27(34(39)41)8-5-9-31(28)42-22-25-13-11-24(12-14-25)19-37-16-17-38-30(18-35-32(38)21-37)26-6-3-2-4-7-26/h2-9,11-14,18,29H,1,10,15-17,19-22H2,(H,36,40)
InChIKeyNBMWPJOIRMSDPX-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.89
Rot. Bonds7

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118352) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID118118352
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(-c7ccccc7)cnc6C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C34H33N5O3/c1-23-10-15-29(33(40)36-23)39-20-28-27(34(39)41)8-5-9-31(28)42-22-25-13-11-24(12-14-25)19-37-16-17-38-30(18-35-32(38)21-37)26-6-3-2-4-7-26/h2-9,11-14,18,29H,1,10,15-17,19-22H2,(H,36,40)
InChIKeyNBMWPJOIRMSDPX-UHFFFAOYSA-N
XLogP4.89
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118352) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(-c7ccccc7)cnc6C5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is NBMWPJOIRMSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3/c1-23-10-15-29(33(40)36-23)39-20-28-27(34(39)41)8-5-9-31(28)42-22-25-13-11-24(12-14-25)19-37-16-17-38-30(18-35-32(38)21-37)26-6-3-2-4-7-26/h2-9,11-14,18,29H,1,10,15-17,19-22H2,(H,36,40).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 559.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).