6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C26H27ClN4O2 — CID 108774690

IUPAC6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Cl)C(=O)CC1(CCN(c3nc4ccccc4nc3N3CCCC3)CC1)O2
InChIInChI=1S/C26H27ClN4O2/c1-17-14-23-18(15-19(17)27)22(32)16-26(33-23)8-12-31(13-9-26)25-24(30-10-4-5-11-30)28-20-6-2-3-7-21(20)29-25/h2-3,6-7,14-15H,4-5,8-13,16H2,1H3
InChIKeyDEIKFLZKLUIULY-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.20
Rot. Bonds2

About 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774690) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774690
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Cl)C(=O)CC1(CCN(c3nc4ccccc4nc3N3CCCC3)CC1)O2
InChIInChI=1S/C26H27ClN4O2/c1-17-14-23-18(15-19(17)27)22(32)16-26(33-23)8-12-31(13-9-26)25-24(30-10-4-5-11-30)28-20-6-2-3-7-21(20)29-25/h2-3,6-7,14-15H,4-5,8-13,16H2,1H3
InChIKeyDEIKFLZKLUIULY-UHFFFAOYSA-N
XLogP5.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774690) is 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1Cl)C(=O)CC1(CCN(c3nc4ccccc4nc3N3CCCC3)CC1)O2.
What is the InChIKey of 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is DEIKFLZKLUIULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-17-14-23-18(15-19(17)27)22(32)16-26(33-23)8-12-31(13-9-26)25-24(30-10-4-5-11-30)28-20-6-2-3-7-21(20)29-25/h2-3,6-7,14-15H,4-5,8-13,16H2,1H3.
What are the key properties of 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 462.98 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-1'-(3-pyrrolidin-1-ylquinoxalin-2-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).