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

C27H31N3O — CID 58120185

IUPAC(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(C3CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C27H31N3O/c1-20-9-11-21(12-10-20)18-29-19-28-17-24(29)14-13-23-15-16-30(27(23)31)26-8-4-6-22-5-2-3-7-25(22)26/h2-3,5,7,9-12,17,19,23,26H,4,6,8,13-16,18H2,1H3/t23-,26?/m0/s1
InChIKeyGJFTXHLUVQSQEK-ZZHFZYNASA-N
MW413.57 g/mol
LogP5.10
Rot. Bonds6

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

(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one (PubChem CID 58120185) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one
PubChem CID58120185
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(C3CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C27H31N3O/c1-20-9-11-21(12-10-20)18-29-19-28-17-24(29)14-13-23-15-16-30(27(23)31)26-8-4-6-22-5-2-3-7-25(22)26/h2-3,5,7,9-12,17,19,23,26H,4,6,8,13-16,18H2,1H3/t23-,26?/m0/s1
InChIKeyGJFTXHLUVQSQEK-ZZHFZYNASA-N
XLogP5.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one (CID 58120185) is (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one is Cc1ccc(Cn2cncc2CC[C@H]2CCN(C3CCCc4ccccc43)C2=O)cc1.
What is the InChIKey of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one?
The InChIKey is GJFTXHLUVQSQEK-ZZHFZYNASA-N. The full InChI is InChI=1S/C27H31N3O/c1-20-9-11-21(12-10-20)18-29-19-28-17-24(29)14-13-23-15-16-30(27(23)31)26-8-4-6-22-5-2-3-7-25(22)26/h2-3,5,7,9-12,17,19,23,26H,4,6,8,13-16,18H2,1H3/t23-,26?/m0/s1.
What are the key properties of (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one?
(3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one has a molecular weight of 413.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 58120185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).