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

C26H27N5O3 — CID 16657501

IUPAC1-[(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
SMILESCNC(=O)N(C)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C26H27N5O3/c1-27-26(34)28(2)30-17-23(32)31-22(30)16-29(25(33)24(31)19-10-4-3-5-11-19)15-20-13-8-12-18-9-6-7-14-21(18)20/h3-14,22,24H,15-17H2,1-2H3,(H,27,34)/t22-,24+/m1/s1
InChIKeyRPDRORCLSYEOGO-VWNXMTODSA-N
MW457.53 g/mol
LogP2.58
Rot. Bonds4

About 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

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 (PubChem CID 16657501) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID16657501
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-[(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
SMILESCNC(=O)N(C)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C26H27N5O3/c1-27-26(34)28(2)30-17-23(32)31-22(30)16-29(25(33)24(31)19-10-4-3-5-11-19)15-20-13-8-12-18-9-6-7-14-21(18)20/h3-14,22,24H,15-17H2,1-2H3,(H,27,34)/t22-,24+/m1/s1
InChIKeyRPDRORCLSYEOGO-VWNXMTODSA-N
XLogP2.58
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N(C)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is RPDRORCLSYEOGO-VWNXMTODSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-27-26(34)28(2)30-17-23(32)31-22(30)16-29(25(33)24(31)19-10-4-3-5-11-19)15-20-13-8-12-18-9-6-7-14-21(18)20/h3-14,22,24H,15-17H2,1-2H3,(H,27,34)/t22-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.53 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16657501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).