(3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

C27H36N6O2 — CID 124824237

IUPAC(3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@]12Cc1ccccc1C(=O)N2
InChIInChI=1S/C27H36N6O2/c1-26(2,3)30-24(35)22-17-32(16-19-14-28-25(29-15-19)33-11-7-4-8-12-33)18-27(22)13-20-9-5-6-10-21(20)23(34)31-27/h5-6,9-10,14-15,22H,4,7-8,11-13,16-18H2,1-3H3,(H,30,35)(H,31,34)/t22-,27+/m0/s1
InChIKeyOOVDLEHPJLUAJN-WXVAWEFUSA-N
MW476.63 g/mol
LogP2.54
Rot. Bonds4

About (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide

(3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 124824237) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID124824237
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name(3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@]12Cc1ccccc1C(=O)N2
InChIInChI=1S/C27H36N6O2/c1-26(2,3)30-24(35)22-17-32(16-19-14-28-25(29-15-19)33-11-7-4-8-12-33)18-27(22)13-20-9-5-6-10-21(20)23(34)31-27/h5-6,9-10,14-15,22H,4,7-8,11-13,16-18H2,1-3H3,(H,30,35)(H,31,34)/t22-,27+/m0/s1
InChIKeyOOVDLEHPJLUAJN-WXVAWEFUSA-N
XLogP2.54
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide (CID 124824237) is (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@]12Cc1ccccc1C(=O)N2.
What is the InChIKey of (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is OOVDLEHPJLUAJN-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-26(2,3)30-24(35)22-17-32(16-19-14-28-25(29-15-19)33-11-7-4-8-12-33)18-27(22)13-20-9-5-6-10-21(20)23(34)31-27/h5-6,9-10,14-15,22H,4,7-8,11-13,16-18H2,1-3H3,(H,30,35)(H,31,34)/t22-,27+/m0/s1.
What are the key properties of (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide?
(3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 476.63 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 124824237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).