2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde

C27H35N5O2 — CID 87607302

IUPAC2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(CC=O)C3)CC2C1
InChIInChI=1S/C27H35N5O2/c1-20-25(21(2)29-19-28-20)26(34)32-16-22-14-31(15-23(22)17-32)11-9-27(24-6-4-3-5-7-24)8-10-30(18-27)12-13-33/h3-7,13,19,22-23H,8-12,14-18H2,1-2H3
InChIKeyOQYVCYGBRHYEPN-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.33
Rot. Bonds7

About 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde

2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde (PubChem CID 87607302) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde
PubChem CID87607302
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(CC=O)C3)CC2C1
InChIInChI=1S/C27H35N5O2/c1-20-25(21(2)29-19-28-20)26(34)32-16-22-14-31(15-23(22)17-32)11-9-27(24-6-4-3-5-7-24)8-10-30(18-27)12-13-33/h3-7,13,19,22-23H,8-12,14-18H2,1-2H3
InChIKeyOQYVCYGBRHYEPN-UHFFFAOYSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde?
The IUPAC name of 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde (CID 87607302) is 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(CC=O)C3)CC2C1.
What is the InChIKey of 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde?
The InChIKey is OQYVCYGBRHYEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-20-25(21(2)29-19-28-20)26(34)32-16-22-14-31(15-23(22)17-32)11-9-27(24-6-4-3-5-7-24)8-10-30(18-27)12-13-33/h3-7,13,19,22-23H,8-12,14-18H2,1-2H3.
What are the key properties of 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde?
2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde has a molecular weight of 461.61 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]acetaldehyde is sourced from PubChem (CID 87607302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).