(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C34H40N2O8 — CID 98086008

IUPAC(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1cc(-c2ccc(NC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c(OC)c2)ccc1NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C34H40N2O8/c1-29(2)31(5)13-15-33(29,43-27(31)39)25(37)35-21-11-9-19(17-23(21)41-7)20-10-12-22(24(18-20)42-8)36-26(38)34-16-14-32(6,28(40)44-34)30(34,3)4/h9-12,17-18H,13-16H2,1-8H3,(H,35,37)(H,36,38)/t31-,32+,33-,34-/m0/s1
InChIKeyTWHNBWIZCJUNMG-HWFRFQLBSA-N
MW604.70 g/mol
LogP5.49
Rot. Bonds7

About (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98086008) has the molecular formula C34H40N2O8 and a molecular weight of 604.70 g/mol. Its IUPAC name is (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98086008
Molecular FormulaC34H40N2O8
Molecular Weight604.70 g/mol
Exact Mass604.28
IUPAC Name(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1cc(-c2ccc(NC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c(OC)c2)ccc1NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C34H40N2O8/c1-29(2)31(5)13-15-33(29,43-27(31)39)25(37)35-21-11-9-19(17-23(21)41-7)20-10-12-22(24(18-20)42-8)36-26(38)34-16-14-32(6,28(40)44-34)30(34,3)4/h9-12,17-18H,13-16H2,1-8H3,(H,35,37)(H,36,38)/t31-,32+,33-,34-/m0/s1
InChIKeyTWHNBWIZCJUNMG-HWFRFQLBSA-N
XLogP5.49
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7371892
(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558833
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132
methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 6544491
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1326734
(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98085965
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 98086008) is (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1cc(-c2ccc(NC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c(OC)c2)ccc1NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is TWHNBWIZCJUNMG-HWFRFQLBSA-N. The full InChI is InChI=1S/C34H40N2O8/c1-29(2)31(5)13-15-33(29,43-27(31)39)25(37)35-21-11-9-19(17-23(21)41-7)20-10-12-22(24(18-20)42-8)36-26(38)34-16-14-32(6,28(40)44-34)30(34,3)4/h9-12,17-18H,13-16H2,1-8H3,(H,35,37)(H,36,38)/t31-,32+,33-,34-/m0/s1.
What are the key properties of (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98086008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).