4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

C25H28N4O3 — CID 54666000

IUPAC4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H](CO)N3)cc1
InChIInChI=1S/C25H28N4O3/c26-14-17-1-3-18(4-2-17)19-5-6-22-21(13-19)25-20(23(16-30)27-22)7-8-29(25)24(31)15-28-9-11-32-12-10-28/h1-6,13,20,23,25,27,30H,7-12,15-16H2/t20-,23+,25-/m0/s1
InChIKeyJAPAYWGLNFDLSX-ZWSUVBHBSA-N
MW432.52 g/mol
LogP2.23
Rot. Bonds4

About 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54666000) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54666000
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H](CO)N3)cc1
InChIInChI=1S/C25H28N4O3/c26-14-17-1-3-18(4-2-17)19-5-6-22-21(13-19)25-20(23(16-30)27-22)7-8-29(25)24(31)15-28-9-11-32-12-10-28/h1-6,13,20,23,25,27,30H,7-12,15-16H2/t20-,23+,25-/m0/s1
InChIKeyJAPAYWGLNFDLSX-ZWSUVBHBSA-N
XLogP2.23
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54666000) is 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H](CO)N3)cc1.
What is the InChIKey of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is JAPAYWGLNFDLSX-ZWSUVBHBSA-N. The full InChI is InChI=1S/C25H28N4O3/c26-14-17-1-3-18(4-2-17)19-5-6-22-21(13-19)25-20(23(16-30)27-22)7-8-29(25)24(31)15-28-9-11-32-12-10-28/h1-6,13,20,23,25,27,30H,7-12,15-16H2/t20-,23+,25-/m0/s1.
What are the key properties of 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 432.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54666000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).