N-[2-methoxy-4-[3-methoxy-4-[(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 3792822

IUPACN-[2-methoxy-4-[3-methoxy-4-[(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)C34CCC(C)(C(=O)O3)C4(C)C)c(OC)c2)ccc1NC(=O)C12CCC(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)
InChIKeyTWHNBWIZCJUNMG-UHFFFAOYSA-N
MW604.70 g/mol
LogP5.49
Rot. Bonds7

About N-[2-methoxy-4-[3-methoxy-4-[(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

N-[2-methoxy-4-[3-methoxy-4-[(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 3792822) has the molecular formula C34H40N2O8 and a molecular weight of 604.70 g/mol. Its IUPAC name is N-[2-methoxy-4-[3-methoxy-4-[(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 NameN-[2-methoxy-4-[3-methoxy-4-[(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 CID3792822
Molecular FormulaC34H40N2O8
Molecular Weight604.70 g/mol
Exact Mass604.28
IUPAC NameN-[2-methoxy-4-[3-methoxy-4-[(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)C34CCC(C)(C(=O)O3)C4(C)C)c(OC)c2)ccc1NC(=O)C12CCC(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)
InChIKeyTWHNBWIZCJUNMG-UHFFFAOYSA-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 N-[2-methoxy-4-[3-methoxy-4-[(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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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[3-methoxy-4-[(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 N-[2-methoxy-4-[3-methoxy-4-[(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 3792822) is N-[2-methoxy-4-[3-methoxy-4-[(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 N-[2-methoxy-4-[3-methoxy-4-[(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 N-[2-methoxy-4-[3-methoxy-4-[(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)C34CCC(C)(C(=O)O3)C4(C)C)c(OC)c2)ccc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of N-[2-methoxy-4-[3-methoxy-4-[(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-UHFFFAOYSA-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).
What are the key properties of N-[2-methoxy-4-[3-methoxy-4-[(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?
N-[2-methoxy-4-[3-methoxy-4-[(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 N-[2-methoxy-4-[3-methoxy-4-[(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 3792822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).