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

C33H36N6O3 — CID 70993164

IUPAC3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)N1CC(=O)N2C1CN(Cc1ccnc3ccccc13)C(=O)[C@@H]2C1=CCCC=C1
InChIInChI=1S/C33H36N6O3/c1-2-19-37(33(42)35-20-24-11-5-3-6-12-24)38-23-30(40)39-29(38)22-36(32(41)31(39)25-13-7-4-8-14-25)21-26-17-18-34-28-16-10-9-15-27(26)28/h3,5-7,9-18,29,31H,2,4,8,19-23H2,1H3,(H,35,42)/t29?,31-/m0/s1
InChIKeyCOJWQCHRSGXQIK-RDFOUATCSA-N
MW564.69 g/mol
LogP4.23
Rot. Bonds8

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

3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea (PubChem CID 70993164) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea.

Molecular Properties

Compound Name3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea
PubChem CID70993164
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)N1CC(=O)N2C1CN(Cc1ccnc3ccccc13)C(=O)[C@@H]2C1=CCCC=C1
InChIInChI=1S/C33H36N6O3/c1-2-19-37(33(42)35-20-24-11-5-3-6-12-24)38-23-30(40)39-29(38)22-36(32(41)31(39)25-13-7-4-8-14-25)21-26-17-18-34-28-16-10-9-15-27(26)28/h3,5-7,9-18,29,31H,2,4,8,19-23H2,1H3,(H,35,42)/t29?,31-/m0/s1
InChIKeyCOJWQCHRSGXQIK-RDFOUATCSA-N
XLogP4.23
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea?
The IUPAC name of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea (CID 70993164) is 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea.
What is the SMILES notation for 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea?
The canonical SMILES for 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2C1CN(Cc1ccnc3ccccc13)C(=O)[C@@H]2C1=CCCC=C1.
What is the InChIKey of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea?
The InChIKey is COJWQCHRSGXQIK-RDFOUATCSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-2-19-37(33(42)35-20-24-11-5-3-6-12-24)38-23-30(40)39-29(38)22-36(32(41)31(39)25-13-7-4-8-14-25)21-26-17-18-34-28-16-10-9-15-27(26)28/h3,5-7,9-18,29,31H,2,4,8,19-23H2,1H3,(H,35,42)/t29?,31-/m0/s1.
What are the key properties of 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea?
3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea has a molecular weight of 564.69 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(5S)-5-cyclohexa-1,5-dien-1-yl-3,6-dioxo-7-(quinolin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-propylurea is sourced from PubChem (CID 70993164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).