1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C36H36N4O3 — CID 44571705

IUPAC1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCN1CCN(c2ccc3c(c2)OC2(CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC2)CC3=O)CC1
InChIInChI=1S/C36H36N4O3/c1-38-18-20-39(21-19-38)29-12-13-30-33(41)25-36(43-34(30)24-29)14-16-40(17-15-36)35(42)28-22-31(26-8-4-2-5-9-26)37-32(23-28)27-10-6-3-7-11-27/h2-13,22-24H,14-21,25H2,1H3
InChIKeyPCOPNZMEGVBGGW-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.81
Rot. Bonds4

About 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 44571705) has the molecular formula C36H36N4O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID44571705
Molecular FormulaC36H36N4O3
Molecular Weight572.71 g/mol
Exact Mass572.28
IUPAC Name1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCN1CCN(c2ccc3c(c2)OC2(CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC2)CC3=O)CC1
InChIInChI=1S/C36H36N4O3/c1-38-18-20-39(21-19-38)29-12-13-30-33(41)25-36(43-34(30)24-29)14-16-40(17-15-36)35(42)28-22-31(26-8-4-2-5-9-26)37-32(23-28)27-10-6-3-7-11-27/h2-13,22-24H,14-21,25H2,1H3
InChIKeyPCOPNZMEGVBGGW-UHFFFAOYSA-N
XLogP5.81
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 44571705) is 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is CN1CCN(c2ccc3c(c2)OC2(CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccccc5)c4)CC2)CC3=O)CC1.
What is the InChIKey of 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is PCOPNZMEGVBGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O3/c1-38-18-20-39(21-19-38)29-12-13-30-33(41)25-36(43-34(30)24-29)14-16-40(17-15-36)35(42)28-22-31(26-8-4-2-5-9-26)37-32(23-28)27-10-6-3-7-11-27/h2-13,22-24H,14-21,25H2,1H3.
What are the key properties of 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 572.71 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,6-diphenylpyridine-4-carbonyl)-7-(4-methylpiperazin-1-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 44571705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).