[2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone

C30H43N3O3 — CID 134532625

IUPAC[2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESCOc1nc(C(C)(C)C)ccc1CNC1CCC(c2ccccc2C(C)C)N1C(=O)C1CCCCO1
InChIInChI=1S/C30H43N3O3/c1-20(2)22-11-7-8-12-23(22)24-15-17-27(33(24)29(34)25-13-9-10-18-36-25)31-19-21-14-16-26(30(3,4)5)32-28(21)35-6/h7-8,11-12,14,16,20,24-25,27,31H,9-10,13,15,17-19H2,1-6H3
InChIKeyFPJVIGZOIMDNGE-UHFFFAOYSA-N
MW493.69 g/mol
LogP5.86
Rot. Bonds7

About [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone

[2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone (PubChem CID 134532625) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
PubChem CID134532625
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name[2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESCOc1nc(C(C)(C)C)ccc1CNC1CCC(c2ccccc2C(C)C)N1C(=O)C1CCCCO1
InChIInChI=1S/C30H43N3O3/c1-20(2)22-11-7-8-12-23(22)24-15-17-27(33(24)29(34)25-13-9-10-18-36-25)31-19-21-14-16-26(30(3,4)5)32-28(21)35-6/h7-8,11-12,14,16,20,24-25,27,31H,9-10,13,15,17-19H2,1-6H3
InChIKeyFPJVIGZOIMDNGE-UHFFFAOYSA-N
XLogP5.86
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone (CID 134532625) is [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone is COc1nc(C(C)(C)C)ccc1CNC1CCC(c2ccccc2C(C)C)N1C(=O)C1CCCCO1.
What is the InChIKey of [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is FPJVIGZOIMDNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-20(2)22-11-7-8-12-23(22)24-15-17-27(33(24)29(34)25-13-9-10-18-36-25)31-19-21-14-16-26(30(3,4)5)32-28(21)35-6/h7-8,11-12,14,16,20,24-25,27,31H,9-10,13,15,17-19H2,1-6H3.
What are the key properties of [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
[2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 493.69 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 134532625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).