N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide

C23H22N4O2 — CID 97407807

IUPACN-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide
SMILESCC(=O)N1C[C@@H]2[C@H](NC(=O)c3ccc(-n4ccnc4)cc3)c3ccccc3[C@@H]2C1
InChIInChI=1S/C23H22N4O2/c1-15(28)27-12-20-18-4-2-3-5-19(18)22(21(20)13-27)25-23(29)16-6-8-17(9-7-16)26-11-10-24-14-26/h2-11,14,20-22H,12-13H2,1H3,(H,25,29)/t20-,21-,22+/m0/s1
InChIKeyPGHWXWOYMBGRDE-FDFHNCONSA-N
MW386.46 g/mol
LogP2.92
Rot. Bonds3

About N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide

N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide (PubChem CID 97407807) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide
PubChem CID97407807
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide
SMILESCC(=O)N1C[C@@H]2[C@H](NC(=O)c3ccc(-n4ccnc4)cc3)c3ccccc3[C@@H]2C1
InChIInChI=1S/C23H22N4O2/c1-15(28)27-12-20-18-4-2-3-5-19(18)22(21(20)13-27)25-23(29)16-6-8-17(9-7-16)26-11-10-24-14-26/h2-11,14,20-22H,12-13H2,1H3,(H,25,29)/t20-,21-,22+/m0/s1
InChIKeyPGHWXWOYMBGRDE-FDFHNCONSA-N
XLogP2.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide with MolForge

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Related Compounds

N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-6-aminopyridine-3-carboxamide
CID 97448947
4-imidazol-1-yl-N-piperidin-4-ylbenzamide
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N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]pyridine-4-carboxamide
CID 131679348
N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-4-imidazol-1-ylbenzamide
CID 26396897
4-imidazol-1-yl-N-propylbenzamide
CID 31533072
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 171686809
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-imidazol-1-yl-4-methylbenzamide
CID 141366491
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-imidazol-1-yl-4-methylbenzamide
CID 141366489
(4-imidazol-1-ylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119490395
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide (CID 97407807) is N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide is CC(=O)N1C[C@@H]2[C@H](NC(=O)c3ccc(-n4ccnc4)cc3)c3ccccc3[C@@H]2C1.
What is the InChIKey of N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide?
The InChIKey is PGHWXWOYMBGRDE-FDFHNCONSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15(28)27-12-20-18-4-2-3-5-19(18)22(21(20)13-27)25-23(29)16-6-8-17(9-7-16)26-11-10-24-14-26/h2-11,14,20-22H,12-13H2,1H3,(H,25,29)/t20-,21-,22+/m0/s1.
What are the key properties of N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide?
N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide has a molecular weight of 386.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 97407807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).