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

C30H41N5O2 — CID 46225428

IUPAC1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIInChI=1S/C30H41N5O2/c1-21-26(22(2)32-20-31-21)27(36)35-17-23-15-33(16-24(23)18-35)13-11-30(25-9-7-6-8-10-25)12-14-34(19-30)28(37)29(3,4)5/h6-10,20,23-24H,11-19H2,1-5H3/t23-,24+,30?
InChIKeyCVJOSWCAPSFIOS-QBONCRILSA-N
MW503.69 g/mol
LogP3.70
Rot. Bonds5

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

1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 46225428) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID46225428
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIInChI=1S/C30H41N5O2/c1-21-26(22(2)32-20-31-21)27(36)35-17-23-15-33(16-24(23)18-35)13-11-30(25-9-7-6-8-10-25)12-14-34(19-30)28(37)29(3,4)5/h6-10,20,23-24H,11-19H2,1-5H3/t23-,24+,30?
InChIKeyCVJOSWCAPSFIOS-QBONCRILSA-N
XLogP3.70
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 46225428) is 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C(C)(C)C)C3)C[C@H]2C1.
What is the InChIKey of 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CVJOSWCAPSFIOS-QBONCRILSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-21-26(22(2)32-20-31-21)27(36)35-17-23-15-33(16-24(23)18-35)13-11-30(25-9-7-6-8-10-25)12-14-34(19-30)28(37)29(3,4)5/h6-10,20,23-24H,11-19H2,1-5H3/t23-,24+,30?.
What are the key properties of 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 503.69 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).