(3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one

C29H32N4O2 — CID 129055607

IUPAC(3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3C[C@@H]4C[C@H]3CN4c3ccc(OCc4ccccc4)cn3)C2=O)cc1
InChIInChI=1S/C29H32N4O2/c1-21-7-9-22(10-8-21)17-31-14-13-27(29(31)34)32-18-25-15-24(32)19-33(25)28-12-11-26(16-30-28)35-20-23-5-3-2-4-6-23/h2-12,16,24-25,27H,13-15,17-20H2,1H3/t24-,25-,27+/m0/s1
InChIKeyFXKFWKZGNVTWNR-OHSXHVKISA-N
MW468.60 g/mol
LogP4.03
Rot. Bonds7

About (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one

(3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (PubChem CID 129055607) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
PubChem CID129055607
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name(3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3C[C@@H]4C[C@H]3CN4c3ccc(OCc4ccccc4)cn3)C2=O)cc1
InChIInChI=1S/C29H32N4O2/c1-21-7-9-22(10-8-21)17-31-14-13-27(29(31)34)32-18-25-15-24(32)19-33(25)28-12-11-26(16-30-28)35-20-23-5-3-2-4-6-23/h2-12,16,24-25,27H,13-15,17-20H2,1H3/t24-,25-,27+/m0/s1
InChIKeyFXKFWKZGNVTWNR-OHSXHVKISA-N
XLogP4.03
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one (CID 129055607) is (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is Cc1ccc(CN2CC[C@@H](N3C[C@@H]4C[C@H]3CN4c3ccc(OCc4ccccc4)cn3)C2=O)cc1.
What is the InChIKey of (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
The InChIKey is FXKFWKZGNVTWNR-OHSXHVKISA-N. The full InChI is InChI=1S/C29H32N4O2/c1-21-7-9-22(10-8-21)17-31-14-13-27(29(31)34)32-18-25-15-24(32)19-33(25)28-12-11-26(16-30-28)35-20-23-5-3-2-4-6-23/h2-12,16,24-25,27H,13-15,17-20H2,1H3/t24-,25-,27+/m0/s1.
What are the key properties of (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
(3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one has a molecular weight of 468.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 129055607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).