(1R,4S)-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

C25H31N3O6 — CID 1236888

IUPAC(1R,4S)-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
SMILESCC1(C)[C@@]2(C(=O)Nc3cccc(NC(=O)[C@]45CC[C@](C)(C(=O)O4)C5(C)C)n3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C25H31N3O6/c1-20(2)22(5)10-12-24(20,33-18(22)31)16(29)27-14-8-7-9-15(26-14)28-17(30)25-13-11-23(6,19(32)34-25)21(25,3)4/h7-9H,10-13H2,1-6H3,(H2,26,27,28,29,30)/t22-,23-,24+,25+/m1/s1
InChIKeyLBALLYYZMFFFMB-NGSHPTGOSA-N
MW469.54 g/mol
LogP3.20
Rot. Bonds4

About (1R,4S)-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

(1R,4S)-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 (PubChem CID 1236888) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is (1R,4S)-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.

Molecular Properties

Compound Name(1R,4S)-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
PubChem CID1236888
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name(1R,4S)-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
SMILESCC1(C)[C@@]2(C(=O)Nc3cccc(NC(=O)[C@]45CC[C@](C)(C(=O)O4)C5(C)C)n3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C25H31N3O6/c1-20(2)22(5)10-12-24(20,33-18(22)31)16(29)27-14-8-7-9-15(26-14)28-17(30)25-13-11-23(6,19(32)34-25)21(25,3)4/h7-9H,10-13H2,1-6H3,(H2,26,27,28,29,30)/t22-,23-,24+,25+/m1/s1
InChIKeyLBALLYYZMFFFMB-NGSHPTGOSA-N
XLogP3.20
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,4S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-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?
The IUPAC name of (1R,4S)-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 1236888) is (1R,4S)-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.
What is the SMILES notation for (1R,4S)-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?
The canonical SMILES for (1R,4S)-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 is CC1(C)[C@@]2(C(=O)Nc3cccc(NC(=O)[C@]45CC[C@](C)(C(=O)O4)C5(C)C)n3)CC[C@]1(C)C(=O)O2.
What is the InChIKey of (1R,4S)-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?
The InChIKey is LBALLYYZMFFFMB-NGSHPTGOSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-20(2)22(5)10-12-24(20,33-18(22)31)16(29)27-14-8-7-9-15(26-14)28-17(30)25-13-11-23(6,19(32)34-25)21(25,3)4/h7-9H,10-13H2,1-6H3,(H2,26,27,28,29,30)/t22-,23-,24+,25+/m1/s1.
What are the key properties of (1R,4S)-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?
(1R,4S)-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 has a molecular weight of 469.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-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 is sourced from PubChem (CID 1236888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).