N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide

C37H33N3O4 — CID 44571709

IUPACN-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide
SMILESCC(=O)N[C@H](C)C#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4)nc(-c4ccccc4)c3)CC1)O2
InChIInChI=1S/C37H33N3O4/c1-25(38-26(2)41)13-14-27-15-16-35-31(21-27)34(42)24-37(44-35)17-19-40(20-18-37)36(43)30-22-32(28-9-5-3-6-10-28)39-33(23-30)29-11-7-4-8-12-29/h3-12,15-16,21-23,25H,17-20,24H2,1-2H3,(H,38,41)/t25-/m1/s1
InChIKeyNWUYQXGXENTRCQ-RUZDIDTESA-N
MW583.69 g/mol
LogP5.93
Rot. Bonds4

About N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide

N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide (PubChem CID 44571709) has the molecular formula C37H33N3O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide
PubChem CID44571709
Molecular FormulaC37H33N3O4
Molecular Weight583.69 g/mol
Exact Mass583.25
IUPAC NameN-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide
SMILESCC(=O)N[C@H](C)C#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4)nc(-c4ccccc4)c3)CC1)O2
InChIInChI=1S/C37H33N3O4/c1-25(38-26(2)41)13-14-27-15-16-35-31(21-27)34(42)24-37(44-35)17-19-40(20-18-37)36(43)30-22-32(28-9-5-3-6-10-28)39-33(23-30)29-11-7-4-8-12-29/h3-12,15-16,21-23,25H,17-20,24H2,1-2H3,(H,38,41)/t25-/m1/s1
InChIKeyNWUYQXGXENTRCQ-RUZDIDTESA-N
XLogP5.93
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide?
The IUPAC name of N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide (CID 44571709) is N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide?
The canonical SMILES for N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide is CC(=O)N[C@H](C)C#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4)nc(-c4ccccc4)c3)CC1)O2.
What is the InChIKey of N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide?
The InChIKey is NWUYQXGXENTRCQ-RUZDIDTESA-N. The full InChI is InChI=1S/C37H33N3O4/c1-25(38-26(2)41)13-14-27-15-16-35-31(21-27)34(42)24-37(44-35)17-19-40(20-18-37)36(43)30-22-32(28-9-5-3-6-10-28)39-33(23-30)29-11-7-4-8-12-29/h3-12,15-16,21-23,25H,17-20,24H2,1-2H3,(H,38,41)/t25-/m1/s1.
What are the key properties of N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide?
N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide has a molecular weight of 583.69 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[1'-(2,6-diphenylpyridine-4-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]but-3-yn-2-yl]acetamide is sourced from PubChem (CID 44571709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).