1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

C29H31N5O4 — CID 70993117

IUPAC1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
SMILESCOc1ccc(CN2C[C@H]3N(C(=O)CN3N(C)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H31N5O4/c1-31(29(37)30-17-21-9-5-3-6-10-21)33-20-26(35)34-25(33)19-32(18-22-13-15-24(38-2)16-14-22)28(36)27(34)23-11-7-4-8-12-23/h3-16,25,27H,17-20H2,1-2H3,(H,30,37)/t25-,27+/m1/s1
InChIKeyNDNWYSOOQAIJHG-VPUSJEBWSA-N
MW513.60 g/mol
LogP3.01
Rot. Bonds7

About 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea

1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (PubChem CID 70993117) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
PubChem CID70993117
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
SMILESCOc1ccc(CN2C[C@H]3N(C(=O)CN3N(C)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H31N5O4/c1-31(29(37)30-17-21-9-5-3-6-10-21)33-20-26(35)34-25(33)19-32(18-22-13-15-24(38-2)16-14-22)28(36)27(34)23-11-7-4-8-12-23/h3-16,25,27H,17-20H2,1-2H3,(H,30,37)/t25-,27+/m1/s1
InChIKeyNDNWYSOOQAIJHG-VPUSJEBWSA-N
XLogP3.01
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea with MolForge

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Related Compounds

1-[(5S,8aS)-7-[(3,4-dimethoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71137676
1-[(5S,8aS)-7-[(3,4-dichlorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71189375
1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71132940
1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132852
1-[(5S,8aS)-7-(1,3-benzothiazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993265
1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 16725771
1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea
CID 16657501
1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-5-(3-hydroxyphenyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71132999
1-[(5S,8aS)-5-benzyl-3,6-dioxo-7-[(3,4,5-trifluorophenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71132337
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888076
1-[(5S,8aS)-5-benzyl-7-[(2-methylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993214
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888509

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
The IUPAC name of 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea (CID 70993117) is 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is COc1ccc(CN2C[C@H]3N(C(=O)CN3N(C)C(=O)NCc3ccccc3)[C@@H](c3ccccc3)C2=O)cc1.
What is the InChIKey of 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
The InChIKey is NDNWYSOOQAIJHG-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-31(29(37)30-17-21-9-5-3-6-10-21)33-20-26(35)34-25(33)19-32(18-22-13-15-24(38-2)16-14-22)28(36)27(34)23-11-7-4-8-12-23/h3-16,25,27H,17-20H2,1-2H3,(H,30,37)/t25-,27+/m1/s1.
What are the key properties of 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea?
1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea has a molecular weight of 513.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-[(4-methoxyphenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea is sourced from PubChem (CID 70993117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).