2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid

C25H36N2O3 — CID 165423602

IUPAC2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3ccc(CC(=O)O)cc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C25H36N2O3/c1-17(2)6-11-23-21-13-20(22-4-3-5-24(28)27(22)23)15-26(16-21)14-19-9-7-18(8-10-19)12-25(29)30/h7-10,17,20-23H,3-6,11-16H2,1-2H3,(H,29,30)/t20-,21+,22+,23+/m1/s1
InChIKeyHSBHMFHJMUEXCZ-LDVJMBRRSA-N
MW412.57 g/mol
LogP3.95
Rot. Bonds7

About 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid

2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid (PubChem CID 165423602) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
PubChem CID165423602
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3ccc(CC(=O)O)cc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C25H36N2O3/c1-17(2)6-11-23-21-13-20(22-4-3-5-24(28)27(22)23)15-26(16-21)14-19-9-7-18(8-10-19)12-25(29)30/h7-10,17,20-23H,3-6,11-16H2,1-2H3,(H,29,30)/t20-,21+,22+,23+/m1/s1
InChIKeyHSBHMFHJMUEXCZ-LDVJMBRRSA-N
XLogP3.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

formic acid;2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 166599429
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164699813
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165428656
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163310373
(1R,2S,8S,9S)-11-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692103
formic acid;(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171707275
(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171389648
(1R,2S,8S,9S)-11-(3-methoxy-6-methyl-2-pyridinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164692459
(1R,2S,8S,9S)-11-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307952
(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598906

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid (CID 165423602) is 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid is CC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3ccc(CC(=O)O)cc3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid?
The InChIKey is HSBHMFHJMUEXCZ-LDVJMBRRSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-17(2)6-11-23-21-13-20(22-4-3-5-24(28)27(22)23)15-26(16-21)14-19-9-7-18(8-10-19)12-25(29)30/h7-10,17,20-23H,3-6,11-16H2,1-2H3,(H,29,30)/t20-,21+,22+,23+/m1/s1.
What are the key properties of 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid?
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid has a molecular weight of 412.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 165423602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).