4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

C23H23N3O2 — CID 54666248

IUPAC4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-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)C2CC2)[C@@H](CO)N3)cc1
InChIInChI=1S/C23H23N3O2/c24-12-14-1-3-15(4-2-14)17-7-8-20-19(11-17)22-18(21(13-27)25-20)9-10-26(22)23(28)16-5-6-16/h1-4,7-8,11,16,18,21-22,25,27H,5-6,9-10,13H2/t18-,21-,22-/m1/s1
InChIKeyLTMVENWBOCCKSB-STZQEDGTSA-N
MW373.46 g/mol
LogP3.31
Rot. Bonds3

About 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54666248) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54666248
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-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)C2CC2)[C@@H](CO)N3)cc1
InChIInChI=1S/C23H23N3O2/c24-12-14-1-3-15(4-2-14)17-7-8-20-19(11-17)22-18(21(13-27)25-20)9-10-26(22)23(28)16-5-6-16/h1-4,7-8,11,16,18,21-22,25,27H,5-6,9-10,13H2/t18-,21-,22-/m1/s1
InChIKeyLTMVENWBOCCKSB-STZQEDGTSA-N
XLogP3.31
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-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-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54666248) is 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-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)C2CC2)[C@@H](CO)N3)cc1.
What is the InChIKey of 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is LTMVENWBOCCKSB-STZQEDGTSA-N. The full InChI is InChI=1S/C23H23N3O2/c24-12-14-1-3-15(4-2-14)17-7-8-20-19(11-17)22-18(21(13-27)25-20)9-10-26(22)23(28)16-5-6-16/h1-4,7-8,11,16,18,21-22,25,27H,5-6,9-10,13H2/t18-,21-,22-/m1/s1.
What are the key properties of 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54666248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).