ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile

C36H37N5O4 — CID 142388879

IUPACethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCC.Cc1c(-c2nc3cc(C=O)cc(C#N)c3o2)cccc1-c1cccc(C2NC3=C(CN(C(=O)[C@@H]4CCCN4C)C3)O2)c1C
InChIInChI=1S/C34H31N5O4.C2H6/c1-19-23(24-8-5-10-26(20(24)2)33-36-27-14-21(18-40)13-22(15-35)31(27)43-33)7-4-9-25(19)32-37-28-16-39(17-30(28)42-32)34(41)29-11-6-12-38(29)3;1-2/h4-5,7-10,13-14,18,29,32,37H,6,11-12,16-17H2,1-3H3;1-2H3/t29-,32?;/m0./s1
InChIKeyZTUZOAFTQMQKIL-LUYNFPSJSA-N
MW603.72 g/mol
LogP6.26
Rot. Bonds5

About ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile

ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 142388879) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Nameethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID142388879
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Nameethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCC.Cc1c(-c2nc3cc(C=O)cc(C#N)c3o2)cccc1-c1cccc(C2NC3=C(CN(C(=O)[C@@H]4CCCN4C)C3)O2)c1C
InChIInChI=1S/C34H31N5O4.C2H6/c1-19-23(24-8-5-10-26(20(24)2)33-36-27-14-21(18-40)13-22(15-35)31(27)43-33)7-4-9-25(19)32-37-28-16-39(17-30(28)42-32)34(41)29-11-6-12-38(29)3;1-2/h4-5,7-10,13-14,18,29,32,37H,6,11-12,16-17H2,1-3H3;1-2H3/t29-,32?;/m0./s1
InChIKeyZTUZOAFTQMQKIL-LUYNFPSJSA-N
XLogP6.26
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile (CID 142388879) is ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile is CC.Cc1c(-c2nc3cc(C=O)cc(C#N)c3o2)cccc1-c1cccc(C2NC3=C(CN(C(=O)[C@@H]4CCCN4C)C3)O2)c1C.
What is the InChIKey of ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is ZTUZOAFTQMQKIL-LUYNFPSJSA-N. The full InChI is InChI=1S/C34H31N5O4.C2H6/c1-19-23(24-8-5-10-26(20(24)2)33-36-27-14-21(18-40)13-22(15-35)31(27)43-33)7-4-9-25(19)32-37-28-16-39(17-30(28)42-32)34(41)29-11-6-12-38(29)3;1-2/h4-5,7-10,13-14,18,29,32,37H,6,11-12,16-17H2,1-3H3;1-2H3/t29-,32?;/m0./s1.
What are the key properties of ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 603.72 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-formyl-2-[2-methyl-3-[2-methyl-3-[5-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3,4,6-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 142388879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).