7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one

C27H25ClN4O2 — CID 129087039

IUPAC7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5cnncc54)cc3C23CCCCC3)cc1
InChIInChI=1S/C27H25ClN4O2/c1-34-21-7-5-18(6-8-21)17-32-26(33)25-22(27(32)10-3-2-4-11-27)13-20(14-23(25)28)31-12-9-19-15-29-30-16-24(19)31/h5-9,12-16H,2-4,10-11,17H2,1H3
InChIKeyJWCSLAJDSQOORY-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.90
Rot. Bonds4

About 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one

7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one (PubChem CID 129087039) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one.

Molecular Properties

Compound Name7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one
PubChem CID129087039
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5cnncc54)cc3C23CCCCC3)cc1
InChIInChI=1S/C27H25ClN4O2/c1-34-21-7-5-18(6-8-21)17-32-26(33)25-22(27(32)10-3-2-4-11-27)13-20(14-23(25)28)31-12-9-19-15-29-30-16-24(19)31/h5-9,12-16H,2-4,10-11,17H2,1H3
InChIKeyJWCSLAJDSQOORY-UHFFFAOYSA-N
XLogP5.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
CID 129087816
[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
CID 129071561
5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 150086928
5'-amino-7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087811
2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928352
(3R)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175867962
1-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[2,3-d]pyridazine
CID 19437773
N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 129071416
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
CID 129071391
(3R)-N-cycloheptyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704268

Frequently Asked Questions

What is the IUPAC name of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one?
The IUPAC name of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one (CID 129087039) is 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one.
What is the SMILES notation for 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one?
The canonical SMILES for 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one is COc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5cnncc54)cc3C23CCCCC3)cc1.
What is the InChIKey of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one?
The InChIKey is JWCSLAJDSQOORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-34-21-7-5-18(6-8-21)17-32-26(33)25-22(27(32)10-3-2-4-11-27)13-20(14-23(25)28)31-12-9-19-15-29-30-16-24(19)31/h5-9,12-16H,2-4,10-11,17H2,1H3.
What are the key properties of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one?
7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one has a molecular weight of 472.98 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 129087039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).