4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile

C26H30N4O3 — CID 54665224

IUPAC4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO
InChIInChI=1S/C26H30N4O3/c1-28-23-7-6-20(19-4-2-18(15-27)3-5-19)14-22(23)26-21(24(28)17-31)8-9-30(26)25(32)16-29-10-12-33-13-11-29/h2-7,14,21,24,26,31H,8-13,16-17H2,1H3/t21-,24-,26-/m0/s1
InChIKeyGYAUSMSYRHNULH-CVJWPJSTSA-N
MW446.55 g/mol
LogP2.26
Rot. Bonds4

About 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile

4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54665224) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54665224
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESCN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO
InChIInChI=1S/C26H30N4O3/c1-28-23-7-6-20(19-4-2-18(15-27)3-5-19)14-22(23)26-21(24(28)17-31)8-9-30(26)25(32)16-29-10-12-33-13-11-29/h2-7,14,21,24,26,31H,8-13,16-17H2,1H3/t21-,24-,26-/m0/s1
InChIKeyGYAUSMSYRHNULH-CVJWPJSTSA-N
XLogP2.26
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54665224) is 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO.
What is the InChIKey of 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is GYAUSMSYRHNULH-CVJWPJSTSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-28-23-7-6-20(19-4-2-18(15-27)3-5-19)14-22(23)26-21(24(28)17-31)8-9-30(26)25(32)16-29-10-12-33-13-11-29/h2-7,14,21,24,26,31H,8-13,16-17H2,1H3/t21-,24-,26-/m0/s1.
What are the key properties of 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 446.55 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-morpholin-4-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54665224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).