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 140936581

IUPAC1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(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-MVAOMIMOSA-N
MW468.60 g/mol
LogP4.03
Rot. Bonds7

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

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 140936581) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 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 Name1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
PubChem CID140936581
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(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-MVAOMIMOSA-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 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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Related Compounds

[4-(6-amino-5-benzyloxy-pyridin-3-yl)-phenyl]-[(2R)-pyrrolidin-1-ylmethyl-pyrrolidin-1-yl]-methanone
CID 54576161
1-[(2R)-2-[4-(4-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 118738179
8-[5-[4-(Trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 117929370
8-[5-[3-(Trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 117929400
7-[[5-[2-(Diethylamino)ethoxy]-2-pyridinyl]amino]-1-(1-methylpyrrolidin-3-yl)-3-phenyl-1,6-naphthyridin-2-one
CID 118271328
2H-Pyrido(3,2-b)-1,4-oxazine, 3,4-dihydro-2-phenyl-4-(1-phenyl-2-(1-pyrrolidinyl)ethyl)-, trihydrochloride
CID 24844907
2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 4-(2-(diethylamino)-1-phenylethyl)-2-phenyl-, dihydrochloride
CID 24844916
2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 2-ethyl-4-(1-phenyl-2-(1-pyrrolidinyl)ethyl)-, dihydrochloride
CID 24844931
2H-Pyrido(3,2-b)-1,4-oxazin-3(4H)-one, 2-phenyl-4-(1-phenyl-2-(1-pyrrolidinyl)ethyl)-, dihydrochloride
CID 24844950
1-(4-Oxopyrido[1,2-a]pyrimidin-3-yl)-3-(3-phenylmethoxy-2-pyridinyl)urea
CID 90670926
3-[2-(4-Methylpiperazin-1-yl)pyridin-3-yl]oxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 11475645
2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 20486100

Frequently Asked Questions

What is the IUPAC name of 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 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 140936581) is 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 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 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(CN2CCC(N3C[C@@H]4C[C@H]3CN4c3ccc(OCc4ccccc4)cn3)C2=O)cc1.
What is the InChIKey of 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-MVAOMIMOSA-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 1-[(4-methylphenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one?
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 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 140936581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).