4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

C29H35N3O4 — CID 172708574

IUPAC4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2[C@H]3CC[C@@H]2[C@H](O)C3)cc(CCCC2CC(C)(C)OC2=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H35N3O4/c1-18-24(27(34)17-31-22-11-12-25(31)26(33)14-22)13-23(32(18)21-9-7-19(16-30)8-10-21)6-4-5-20-15-29(2,3)36-28(20)35/h7-10,13,20,22,25-26,33H,4-6,11-12,14-15,17H2,1-3H3/t20?,22-,25+,26+/m0/s1
InChIKeyDXWUXNNSMZSOIH-HCBSQYCLSA-N
MW489.62 g/mol
LogP4.10
Rot. Bonds8

About 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 172708574) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
PubChem CID172708574
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2[C@H]3CC[C@@H]2[C@H](O)C3)cc(CCCC2CC(C)(C)OC2=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H35N3O4/c1-18-24(27(34)17-31-22-11-12-25(31)26(33)14-22)13-23(32(18)21-9-7-19(16-30)8-10-21)6-4-5-20-15-29(2,3)36-28(20)35/h7-10,13,20,22,25-26,33H,4-6,11-12,14-15,17H2,1-3H3/t20?,22-,25+,26+/m0/s1
InChIKeyDXWUXNNSMZSOIH-HCBSQYCLSA-N
XLogP4.10
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 172708574) is 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2[C@H]3CC[C@@H]2[C@H](O)C3)cc(CCCC2CC(C)(C)OC2=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The InChIKey is DXWUXNNSMZSOIH-HCBSQYCLSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-18-24(27(34)17-31-22-11-12-25(31)26(33)14-22)13-23(32(18)21-9-7-19(16-30)8-10-21)6-4-5-20-15-29(2,3)36-28(20)35/h7-10,13,20,22,25-26,33H,4-6,11-12,14-15,17H2,1-3H3/t20?,22-,25+,26+/m0/s1.
What are the key properties of 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 489.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(5,5-dimethyl-2-oxooxolan-3-yl)propyl]-3-[2-[(1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 172708574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).