(3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide

C21H24N4O3 — CID 92565466

IUPAC(3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide
SMILESCc1ncc(CN2C[C@H](C(=O)N(C)C)[C@]3(COc4ccccc4C3=O)C2)cn1
InChIInChI=1S/C21H24N4O3/c1-14-22-8-15(9-23-14)10-25-11-17(20(27)24(2)3)21(12-25)13-28-18-7-5-4-6-16(18)19(21)26/h4-9,17H,10-13H2,1-3H3/t17-,21-/m1/s1
InChIKeyRGHOTUWUXGDLIX-DYESRHJHSA-N
MW380.45 g/mol
LogP1.57
Rot. Bonds3

About (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide

(3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 92565466) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID92565466
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide
SMILESCc1ncc(CN2C[C@H](C(=O)N(C)C)[C@]3(COc4ccccc4C3=O)C2)cn1
InChIInChI=1S/C21H24N4O3/c1-14-22-8-15(9-23-14)10-25-11-17(20(27)24(2)3)21(12-25)13-28-18-7-5-4-6-16(18)19(21)26/h4-9,17H,10-13H2,1-3H3/t17-,21-/m1/s1
InChIKeyRGHOTUWUXGDLIX-DYESRHJHSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide (CID 92565466) is (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide is Cc1ncc(CN2C[C@H](C(=O)N(C)C)[C@]3(COc4ccccc4C3=O)C2)cn1.
What is the InChIKey of (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is RGHOTUWUXGDLIX-DYESRHJHSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-22-8-15(9-23-14)10-25-11-17(20(27)24(2)3)21(12-25)13-28-18-7-5-4-6-16(18)19(21)26/h4-9,17H,10-13H2,1-3H3/t17-,21-/m1/s1.
What are the key properties of (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide?
(3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R)-N,N-dimethyl-1'-[(2-methylpyrimidin-5-yl)methyl]-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 92565466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).