(3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one

C27H30ClN3O — CID 58120178

IUPAC(3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN([C@@H]3CCCc4ccc(Cl)cc43)C2=O)cc1
InChIInChI=1S/C27H30ClN3O/c1-19-5-7-20(8-6-19)17-30-18-29-16-24(30)12-10-22-13-14-31(27(22)32)26-4-2-3-21-9-11-23(28)15-25(21)26/h5-9,11,15-16,18,22,26H,2-4,10,12-14,17H2,1H3/t22-,26+/m0/s1
InChIKeyCTYNARFXFUMHSG-BKMJKUGQSA-N
MW448.01 g/mol
LogP5.75
Rot. Bonds6

About (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one

(3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one (PubChem CID 58120178) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
PubChem CID58120178
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name(3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN([C@@H]3CCCc4ccc(Cl)cc43)C2=O)cc1
InChIInChI=1S/C27H30ClN3O/c1-19-5-7-20(8-6-19)17-30-18-29-16-24(30)12-10-22-13-14-31(27(22)32)26-4-2-3-21-9-11-23(28)15-25(21)26/h5-9,11,15-16,18,22,26H,2-4,10,12-14,17H2,1H3/t22-,26+/m0/s1
InChIKeyCTYNARFXFUMHSG-BKMJKUGQSA-N
XLogP5.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one (CID 58120178) is (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one is Cc1ccc(Cn2cncc2CC[C@H]2CCN([C@@H]3CCCc4ccc(Cl)cc43)C2=O)cc1.
What is the InChIKey of (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The InChIKey is CTYNARFXFUMHSG-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H30ClN3O/c1-19-5-7-20(8-6-19)17-30-18-29-16-24(30)12-10-22-13-14-31(27(22)32)26-4-2-3-21-9-11-23(28)15-25(21)26/h5-9,11,15-16,18,22,26H,2-4,10,12-14,17H2,1H3/t22-,26+/m0/s1.
What are the key properties of (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
(3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one has a molecular weight of 448.01 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 58120178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).