(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide

C25H29N3O — CID 175788253

IUPAC(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@H](C(=O)NCc2cccc3cnccc23)[C@@H](c2ccccc2)C1
InChIInChI=1S/C25H29N3O/c1-25(2,3)28-16-22(18-8-5-4-6-9-18)23(17-28)24(29)27-15-20-11-7-10-19-14-26-13-12-21(19)20/h4-14,22-23H,15-17H2,1-3H3,(H,27,29)/t22-,23+/m1/s1
InChIKeyAPEURYZTJGZXKM-PKTZIBPZSA-N
MW387.53 g/mol
LogP4.37
Rot. Bonds4

About (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide (PubChem CID 175788253) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide
PubChem CID175788253
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@H](C(=O)NCc2cccc3cnccc23)[C@@H](c2ccccc2)C1
InChIInChI=1S/C25H29N3O/c1-25(2,3)28-16-22(18-8-5-4-6-9-18)23(17-28)24(29)27-15-20-11-7-10-19-14-26-13-12-21(19)20/h4-14,22-23H,15-17H2,1-3H3,(H,27,29)/t22-,23+/m1/s1
InChIKeyAPEURYZTJGZXKM-PKTZIBPZSA-N
XLogP4.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide (CID 175788253) is (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide is CC(C)(C)N1C[C@H](C(=O)NCc2cccc3cnccc23)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is APEURYZTJGZXKM-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H29N3O/c1-25(2,3)28-16-22(18-8-5-4-6-9-18)23(17-28)24(29)27-15-20-11-7-10-19-14-26-13-12-21(19)20/h4-14,22-23H,15-17H2,1-3H3,(H,27,29)/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 175788253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).