methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate

C24H26N4O6 — CID 163148021

IUPACmethyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3cccc(C#N)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H26N4O6/c1-33-22(30)15-34-19-9-7-17(8-10-19)23(31)27-20-14-28(11-3-6-21(20)29)24(32)26-18-5-2-4-16(12-18)13-25/h2,4-5,7-10,12,20-21,29H,3,6,11,14-15H2,1H3,(H,26,32)(H,27,31)/t20-,21+/m0/s1
InChIKeyMHOSKPAIZSTITJ-LEWJYISDSA-N
MW466.49 g/mol
LogP1.90
Rot. Bonds6

About methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate

methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate (PubChem CID 163148021) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate
PubChem CID163148021
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Namemethyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3cccc(C#N)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H26N4O6/c1-33-22(30)15-34-19-9-7-17(8-10-19)23(31)27-20-14-28(11-3-6-21(20)29)24(32)26-18-5-2-4-16(12-18)13-25/h2,4-5,7-10,12,20-21,29H,3,6,11,14-15H2,1H3,(H,26,32)(H,27,31)/t20-,21+/m0/s1
InChIKeyMHOSKPAIZSTITJ-LEWJYISDSA-N
XLogP1.90
TPSA140.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate with MolForge

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Related Compounds

(3S,4R)-3-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-N-(4-fluorophenyl)-4-hydroxyazepane-1-carboxamide
CID 162805171
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286
N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 56900491
(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide
CID 26742078
1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
(3R)-N-(3-cyanophenyl)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
CID 95267695
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
(3R)-N-(3-cyanophenyl)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxamide
CID 97193180
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
N-(3-cyanophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952404
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate (CID 163148021) is methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)N[C@H]2CN(C(=O)Nc3cccc(C#N)c3)CCC[C@H]2O)cc1.
What is the InChIKey of methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate?
The InChIKey is MHOSKPAIZSTITJ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-33-22(30)15-34-19-9-7-17(8-10-19)23(31)27-20-14-28(11-3-6-21(20)29)24(32)26-18-5-2-4-16(12-18)13-25/h2,4-5,7-10,12,20-21,29H,3,6,11,14-15H2,1H3,(H,26,32)(H,27,31)/t20-,21+/m0/s1.
What are the key properties of methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate?
methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate has a molecular weight of 466.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(3S,4R)-1-[(3-cyanophenyl)carbamoyl]-4-hydroxyazepan-3-yl]carbamoyl]phenoxy]acetate is sourced from PubChem (CID 163148021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).