2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid

C38H37N5O8 — CID 172812580

IUPAC2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCOc1ccc(C(OC[C@@]23CN(c4cnccn4)[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H37N5O8/c1-24-21-42(36(47)41-34(24)46)35-33-30(19-32(44)45)37(51-35,22-43(33)31-20-39-17-18-40-31)23-50-38(25-7-5-4-6-8-25,26-9-13-28(48-2)14-10-26)27-11-15-29(49-3)16-12-27/h4-18,20-21,30,33,35H,19,22-23H2,1-3H3,(H,44,45)(H,41,46,47)/t30-,33+,35+,37+/m0/s1
InChIKeySJPOREQDWYRCDQ-MOOZYJMCSA-N
MW691.74 g/mol
LogP3.91
Rot. Bonds12

About 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid

2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid (PubChem CID 172812580) has the molecular formula C38H37N5O8 and a molecular weight of 691.74 g/mol. Its IUPAC name is 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid
PubChem CID172812580
Molecular FormulaC38H37N5O8
Molecular Weight691.74 g/mol
Exact Mass691.26
IUPAC Name2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCOc1ccc(C(OC[C@@]23CN(c4cnccn4)[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H37N5O8/c1-24-21-42(36(47)41-34(24)46)35-33-30(19-32(44)45)37(51-35,22-43(33)31-20-39-17-18-40-31)23-50-38(25-7-5-4-6-8-25,26-9-13-28(48-2)14-10-26)27-11-15-29(49-3)16-12-27/h4-18,20-21,30,33,35H,19,22-23H2,1-3H3,(H,44,45)(H,41,46,47)/t30-,33+,35+,37+/m0/s1
InChIKeySJPOREQDWYRCDQ-MOOZYJMCSA-N
XLogP3.91
TPSA158.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.74
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid with MolForge

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Related Compounds

1-[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 15374271
1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 167109193
2-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-4-yl]acetic acid
CID 174071307
1-[5-[2-(1-adamantyl)acetyl]-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 69253353
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881731
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681132
1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 25186317
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10951948
1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione
CID 10746556
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 132941548
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102255660
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681113

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The IUPAC name of 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid (CID 172812580) is 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The canonical SMILES for 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid is COc1ccc(C(OC[C@@]23CN(c4cnccn4)[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@@H]3CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The InChIKey is SJPOREQDWYRCDQ-MOOZYJMCSA-N. The full InChI is InChI=1S/C38H37N5O8/c1-24-21-42(36(47)41-34(24)46)35-33-30(19-32(44)45)37(51-35,22-43(33)31-20-39-17-18-40-31)23-50-38(25-7-5-4-6-8-25,26-9-13-28(48-2)14-10-26)27-11-15-29(49-3)16-12-27/h4-18,20-21,30,33,35H,19,22-23H2,1-3H3,(H,44,45)(H,41,46,47)/t30-,33+,35+,37+/m0/s1.
What are the key properties of 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid has a molecular weight of 691.74 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-pyrazin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-7-yl]acetic acid is sourced from PubChem (CID 172812580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).