6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

C28H28ClN3O2 — CID 108771681

IUPAC6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(c3ccc(-c4ccc5c(c4)CCCC5)nn3)CC1)CC2=O
InChIInChI=1S/C28H28ClN3O2/c1-18-14-22(29)16-23-25(33)17-28(34-27(18)23)10-12-32(13-11-28)26-9-8-24(30-31-26)21-7-6-19-4-2-3-5-20(19)15-21/h6-9,14-16H,2-5,10-13,17H2,1H3
InChIKeyDUIMMMXOUDWKDP-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.99
Rot. Bonds2

About 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108771681) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108771681
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(c3ccc(-c4ccc5c(c4)CCCC5)nn3)CC1)CC2=O
InChIInChI=1S/C28H28ClN3O2/c1-18-14-22(29)16-23-25(33)17-28(34-27(18)23)10-12-32(13-11-28)26-9-8-24(30-31-26)21-7-6-19-4-2-3-5-20(19)15-21/h6-9,14-16H,2-5,10-13,17H2,1H3
InChIKeyDUIMMMXOUDWKDP-UHFFFAOYSA-N
XLogP5.99
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108771681) is 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(c3ccc(-c4ccc5c(c4)CCCC5)nn3)CC1)CC2=O.
What is the InChIKey of 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is DUIMMMXOUDWKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-18-14-22(29)16-23-25(33)17-28(34-27(18)23)10-12-32(13-11-28)26-9-8-24(30-31-26)21-7-6-19-4-2-3-5-20(19)15-21/h6-9,14-16H,2-5,10-13,17H2,1H3.
What are the key properties of 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 474.00 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-1'-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108771681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).