N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide

C34H44N2O5 — CID 176982866

IUPACN-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide
SMILESCOc1cc(OC2C(C)(C)C(NC(=O)c3ccc(OC4CCC5(CCC(O)CC5)CC4)cc3)C2(C)C)ccc1C#N
InChIInChI=1S/C34H44N2O5/c1-32(2)30(33(3,4)31(32)41-27-11-8-23(21-35)28(20-27)39-5)36-29(38)22-6-9-25(10-7-22)40-26-14-18-34(19-15-26)16-12-24(37)13-17-34/h6-11,20,24,26,30-31,37H,12-19H2,1-5H3,(H,36,38)
InChIKeyQVTOAJXVBQXJIA-UHFFFAOYSA-N
MW560.74 g/mol
LogP6.42
Rot. Bonds7

About N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide (PubChem CID 176982866) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide
PubChem CID176982866
Molecular FormulaC34H44N2O5
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC NameN-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide
SMILESCOc1cc(OC2C(C)(C)C(NC(=O)c3ccc(OC4CCC5(CCC(O)CC5)CC4)cc3)C2(C)C)ccc1C#N
InChIInChI=1S/C34H44N2O5/c1-32(2)30(33(3,4)31(32)41-27-11-8-23(21-35)28(20-27)39-5)36-29(38)22-6-9-25(10-7-22)40-26-14-18-34(19-15-26)16-12-24(37)13-17-34/h6-11,20,24,26,30-31,37H,12-19H2,1-5H3,(H,36,38)
InChIKeyQVTOAJXVBQXJIA-UHFFFAOYSA-N
XLogP6.42
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176984078
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide
CID 170683290
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide
CID 176983215
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176982845
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide
CID 176982883
N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-2-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyrimidine-5-carboxamide
CID 176985479
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 175838783
N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-(7-hydroxyspiro[3.5]nonan-2-yl)oxypyridazine-3-carboxamide
CID 176986426
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984238
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176983546
4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide
CID 161451019
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide?
The IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide (CID 176982866) is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide.
What is the SMILES notation for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide?
The canonical SMILES for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(OC4CCC5(CCC(O)CC5)CC4)cc3)C2(C)C)ccc1C#N.
What is the InChIKey of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide?
The InChIKey is QVTOAJXVBQXJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-32(2)30(33(3,4)31(32)41-27-11-8-23(21-35)28(20-27)39-5)36-29(38)22-6-9-25(10-7-22)40-26-14-18-34(19-15-26)16-12-24(37)13-17-34/h6-11,20,24,26,30-31,37H,12-19H2,1-5H3,(H,36,38).
What are the key properties of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide?
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide has a molecular weight of 560.74 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide is sourced from PubChem (CID 176982866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).