1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea

C33H31ClN6O3 — CID 89305548

IUPAC1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3c(Cl)ccc4cccnc34)C[C@@H]21
InChIInChI=1S/C33H31ClN6O3/c1-2-18-38(33(43)36-19-23-10-5-3-6-11-23)39-22-29(41)40-28(39)21-37(32(42)31(40)25-12-7-4-8-13-25)20-26-27(34)16-15-24-14-9-17-35-30(24)26/h2-17,28,31H,1,18-22H2,(H,36,43)/t28-,31+/m1/s1
InChIKeyDHHNOYCMSSTUFH-MVSFAKPFSA-N
MW595.10 g/mol
LogP4.75
Rot. Bonds8

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

1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (PubChem CID 89305548) has the molecular formula C33H31ClN6O3 and a molecular weight of 595.10 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
PubChem CID89305548
Molecular FormulaC33H31ClN6O3
Molecular Weight595.10 g/mol
Exact Mass594.21
IUPAC Name1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3c(Cl)ccc4cccnc34)C[C@@H]21
InChIInChI=1S/C33H31ClN6O3/c1-2-18-38(33(43)36-19-23-10-5-3-6-11-23)39-22-29(41)40-28(39)21-37(32(42)31(40)25-12-7-4-8-13-25)20-26-27(34)16-15-24-14-9-17-35-30(24)26/h2-17,28,31H,1,18-22H2,(H,36,43)/t28-,31+/m1/s1
InChIKeyDHHNOYCMSSTUFH-MVSFAKPFSA-N
XLogP4.75
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.10
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
The IUPAC name of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (CID 89305548) is 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3c(Cl)ccc4cccnc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
The InChIKey is DHHNOYCMSSTUFH-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H31ClN6O3/c1-2-18-38(33(43)36-19-23-10-5-3-6-11-23)39-22-29(41)40-28(39)21-37(32(42)31(40)25-12-7-4-8-13-25)20-26-27(34)16-15-24-14-9-17-35-30(24)26/h2-17,28,31H,1,18-22H2,(H,36,43)/t28-,31+/m1/s1.
What are the key properties of 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea?
1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea has a molecular weight of 595.10 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-[(7-chloroquinolin-8-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea is sourced from PubChem (CID 89305548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).