[(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate

C24H32N2O5 — CID 162977423

IUPAC[(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@@H]45)[C@H]3C2)cc1OC
InChIInChI=1S/C24H32N2O5/c1-29-21-7-6-15(11-22(21)30-2)24(28)31-18-8-9-25-13-16-10-17(20(25)12-18)14-26-19(16)4-3-5-23(26)27/h6-7,11,16-20H,3-5,8-10,12-14H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyNSCGXCFTTLNOMA-VYJAJWGXSA-N
MW428.53 g/mol
LogP2.72
Rot. Bonds4

About [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate

[(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate (PubChem CID 162977423) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate
PubChem CID162977423
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@@H]45)[C@H]3C2)cc1OC
InChIInChI=1S/C24H32N2O5/c1-29-21-7-6-15(11-22(21)30-2)24(28)31-18-8-9-25-13-16-10-17(20(25)12-18)14-26-19(16)4-3-5-23(26)27/h6-7,11,16-20H,3-5,8-10,12-14H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyNSCGXCFTTLNOMA-VYJAJWGXSA-N
XLogP2.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
(1R,2R,9R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 134715220
(1R,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 6101749
(1R,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;dihydrochloride
CID 76970776
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one;dihydrochloride
CID 72710652
(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195206
(5S)-3-[(3,4-dimethoxyphenyl)methyl]-5-[2-oxo-2-[(1S,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]imidazolidine-2,4-dione
CID 125430062
4-hydroxy-12-methoxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 73201092

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate (CID 162977423) is [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@@H]45)[C@H]3C2)cc1OC.
What is the InChIKey of [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate?
The InChIKey is NSCGXCFTTLNOMA-VYJAJWGXSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-29-21-7-6-15(11-22(21)30-2)24(28)31-18-8-9-25-13-16-10-17(20(25)12-18)14-26-19(16)4-3-5-23(26)27/h6-7,11,16-20H,3-5,8-10,12-14H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate?
[(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate has a molecular weight of 428.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,9S,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 162977423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).