1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea

C31H36ClN5O3 — CID 71056890

IUPAC1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1C=CC=CC1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc(Cl)c3)C[C@@H]21
InChIInChI=1S/C31H36ClN5O3/c1-2-16-35(31(40)33-19-24-12-7-4-8-13-24)36-22-29(38)37-27(18-23-10-5-3-6-11-23)30(39)34(21-28(36)37)20-25-14-9-15-26(32)17-25/h3-12,14-15,17,24,27-28H,2,13,16,18-22H2,1H3,(H,33,40)/t24?,27-,28+/m0/s1
InChIKeyPBEOBDDZJKUBNO-SCXVOSTRSA-N
MW562.11 g/mol
LogP4.23
Rot. Bonds9

About 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea

1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea (PubChem CID 71056890) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea
PubChem CID71056890
Molecular FormulaC31H36ClN5O3
Molecular Weight562.11 g/mol
Exact Mass561.25
IUPAC Name1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1C=CC=CC1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc(Cl)c3)C[C@@H]21
InChIInChI=1S/C31H36ClN5O3/c1-2-16-35(31(40)33-19-24-12-7-4-8-13-24)36-22-29(38)37-27(18-23-10-5-3-6-11-23)30(39)34(21-28(36)37)20-25-14-9-15-26(32)17-25/h3-12,14-15,17,24,27-28H,2,13,16,18-22H2,1H3,(H,33,40)/t24?,27-,28+/m0/s1
InChIKeyPBEOBDDZJKUBNO-SCXVOSTRSA-N
XLogP4.23
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.11
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea?
The IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea (CID 71056890) is 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea.
What is the SMILES notation for 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea?
The canonical SMILES for 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea is CCCN(C(=O)NCC1C=CC=CC1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3cccc(Cl)c3)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea?
The InChIKey is PBEOBDDZJKUBNO-SCXVOSTRSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-2-16-35(31(40)33-19-24-12-7-4-8-13-24)36-22-29(38)37-27(18-23-10-5-3-6-11-23)30(39)34(21-28(36)37)20-25-14-9-15-26(32)17-25/h3-12,14-15,17,24,27-28H,2,13,16,18-22H2,1H3,(H,33,40)/t24?,27-,28+/m0/s1.
What are the key properties of 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea?
1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea has a molecular weight of 562.11 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-5-benzyl-7-[(3-chlorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-2,4-dien-1-ylmethyl)-1-propylurea is sourced from PubChem (CID 71056890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).