3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

C25H30ClN5O4 — CID 177306884

IUPAC3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCn1ncc(Cl)c1CC1c2cc(CN3CCOCC3)ccc2C(=O)N1CC1CCC12CNC(=O)O2
InChIInChI=1S/C25H30ClN5O4/c1-29-22(20(26)12-28-29)11-21-19-10-16(13-30-6-8-34-9-7-30)2-3-18(19)23(32)31(21)14-17-4-5-25(17)15-27-24(33)35-25/h2-3,10,12,17,21H,4-9,11,13-15H2,1H3,(H,27,33)
InChIKeyWKKAXTGYDUHXNN-UHFFFAOYSA-N
MW500.00 g/mol
LogP2.53
Rot. Bonds6

About 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 177306884) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID177306884
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Name3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCn1ncc(Cl)c1CC1c2cc(CN3CCOCC3)ccc2C(=O)N1CC1CCC12CNC(=O)O2
InChIInChI=1S/C25H30ClN5O4/c1-29-22(20(26)12-28-29)11-21-19-10-16(13-30-6-8-34-9-7-30)2-3-18(19)23(32)31(21)14-17-4-5-25(17)15-27-24(33)35-25/h2-3,10,12,17,21H,4-9,11,13-15H2,1H3,(H,27,33)
InChIKeyWKKAXTGYDUHXNN-UHFFFAOYSA-N
XLogP2.53
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one with MolForge

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Related Compounds

2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906702
2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176907155
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907115
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
CID 176906755
2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 177251410
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
CID 176906576
2-[[1-[(3-chloro-1-methyl-6-oxo-2-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906681
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907094
(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907075
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74716811
6-methyl-4-(morpholin-4-ylmethyl)-1H-pyridin-2-one
CID 174673146

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (CID 177306884) is 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is Cn1ncc(Cl)c1CC1c2cc(CN3CCOCC3)ccc2C(=O)N1CC1CCC12CNC(=O)O2.
What is the InChIKey of 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is WKKAXTGYDUHXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-29-22(20(26)12-28-29)11-21-19-10-16(13-30-6-8-34-9-7-30)2-3-18(19)23(32)31(21)14-17-4-5-25(17)15-27-24(33)35-25/h2-3,10,12,17,21H,4-9,11,13-15H2,1H3,(H,27,33).
What are the key properties of 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 500.00 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 177306884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).