1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea

C31H31N7O3 — CID 89302102

IUPAC1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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(Cc3cccc4[nH]ncc34)C[C@@H]21
InChIInChI=1S/C31H31N7O3/c1-2-16-36(31(41)32-17-22-10-5-3-6-11-22)37-21-28(39)38-27(37)20-35(30(40)29(38)23-12-7-4-8-13-23)19-24-14-9-15-26-25(24)18-33-34-26/h2-15,18,27,29H,1,16-17,19-21H2,(H,32,41)(H,33,34)/t27-,29+/m1/s1
InChIKeyBQVFNYAROFRFBK-PXJZQJOASA-N
MW549.64 g/mol
LogP3.43
Rot. Bonds8

About 1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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-(1H-indazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (PubChem CID 89302102) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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-(1H-indazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea
PubChem CID89302102
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Name1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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(Cc3cccc4[nH]ncc34)C[C@@H]21
InChIInChI=1S/C31H31N7O3/c1-2-16-36(31(41)32-17-22-10-5-3-6-11-22)37-21-28(39)38-27(37)20-35(30(40)29(38)23-12-7-4-8-13-23)19-24-14-9-15-26-25(24)18-33-34-26/h2-15,18,27,29H,1,16-17,19-21H2,(H,32,41)(H,33,34)/t27-,29+/m1/s1
InChIKeyBQVFNYAROFRFBK-PXJZQJOASA-N
XLogP3.43
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-(1H-indazol-4-ylmethyl)-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-(1H-indazol-4-ylmethyl)-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-enylurea (CID 89302102) is 1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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-(1H-indazol-4-ylmethyl)-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-(1H-indazol-4-ylmethyl)-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(Cc3cccc4[nH]ncc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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 BQVFNYAROFRFBK-PXJZQJOASA-N. The full InChI is InChI=1S/C31H31N7O3/c1-2-16-36(31(41)32-17-22-10-5-3-6-11-22)37-21-28(39)38-27(37)20-35(30(40)29(38)23-12-7-4-8-13-23)19-24-14-9-15-26-25(24)18-33-34-26/h2-15,18,27,29H,1,16-17,19-21H2,(H,32,41)(H,33,34)/t27-,29+/m1/s1.
What are the key properties of 1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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-(1H-indazol-4-ylmethyl)-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 549.64 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-(1H-indazol-4-ylmethyl)-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 89302102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).