1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone

C25H37ClN4O — CID 89340811

IUPAC1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone
SMILESC=C(C1CCN(C(C)=O)CC1)N(CCCN1CC2CNCC2C1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H37ClN4O/c1-18-5-6-24(13-25(18)26)30(19(2)21-7-11-29(12-8-21)20(3)31)10-4-9-28-16-22-14-27-15-23(22)17-28/h5-6,13,21-23,27H,2,4,7-12,14-17H2,1,3H3
InChIKeyMZSVAOJYGAGRGM-UHFFFAOYSA-N
MW445.05 g/mol
LogP3.77
Rot. Bonds7

About 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone

1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone (PubChem CID 89340811) has the molecular formula C25H37ClN4O and a molecular weight of 445.05 g/mol. Its IUPAC name is 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone
PubChem CID89340811
Molecular FormulaC25H37ClN4O
Molecular Weight445.05 g/mol
Exact Mass444.27
IUPAC Name1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone
SMILESC=C(C1CCN(C(C)=O)CC1)N(CCCN1CC2CNCC2C1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H37ClN4O/c1-18-5-6-24(13-25(18)26)30(19(2)21-7-11-29(12-8-21)20(3)31)10-4-9-28-16-22-14-27-15-23(22)17-28/h5-6,13,21-23,27H,2,4,7-12,14-17H2,1,3H3
InChIKeyMZSVAOJYGAGRGM-UHFFFAOYSA-N
XLogP3.77
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone (CID 89340811) is 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone is C=C(C1CCN(C(C)=O)CC1)N(CCCN1CC2CNCC2C1)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone?
The InChIKey is MZSVAOJYGAGRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O/c1-18-5-6-24(13-25(18)26)30(19(2)21-7-11-29(12-8-21)20(3)31)10-4-9-28-16-22-14-27-15-23(22)17-28/h5-6,13,21-23,27H,2,4,7-12,14-17H2,1,3H3.
What are the key properties of 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone?
1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone has a molecular weight of 445.05 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylanilino]ethenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 89340811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).