N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide

C36H50N4O7 — CID 69495089

IUPACN-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide
SMILESCCCCN1C(=O)[C@@H](C(O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(NC(=O)C(C)C)cc3OC)cc1)CC2
InChIInChI=1S/C36H50N4O7/c1-5-6-17-40-34(43)31(32(41)26-13-20-46-21-14-26)38-35(44)36(40)15-18-39(19-16-36)23-25-7-10-28(11-8-25)47-29-12-9-27(22-30(29)45-4)37-33(42)24(2)3/h7-12,22,24,26,31-32,41H,5-6,13-21,23H2,1-4H3,(H,37,42)(H,38,44)/t31-,32?/m1/s1
InChIKeyAQBFYOVMUSPDFR-XGDNGBMYSA-N
MW650.82 g/mol
LogP4.33
Rot. Bonds12

About N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide

N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide (PubChem CID 69495089) has the molecular formula C36H50N4O7 and a molecular weight of 650.82 g/mol. Its IUPAC name is N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide
PubChem CID69495089
Molecular FormulaC36H50N4O7
Molecular Weight650.82 g/mol
Exact Mass650.37
IUPAC NameN-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide
SMILESCCCCN1C(=O)[C@@H](C(O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(NC(=O)C(C)C)cc3OC)cc1)CC2
InChIInChI=1S/C36H50N4O7/c1-5-6-17-40-34(43)31(32(41)26-13-20-46-21-14-26)38-35(44)36(40)15-18-39(19-16-36)23-25-7-10-28(11-8-25)47-29-12-9-27(22-30(29)45-4)37-33(42)24(2)3/h7-12,22,24,26,31-32,41H,5-6,13-21,23H2,1-4H3,(H,37,42)(H,38,44)/t31-,32?/m1/s1
InChIKeyAQBFYOVMUSPDFR-XGDNGBMYSA-N
XLogP4.33
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-(2,2-dimethylpropyl)-3-methoxybenzamide
CID 10009756
4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid
CID 11758393
4-[4-[[(3R)-1-butyl-3-[(R)-cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N-methylbenzamide
CID 69495159
4-[[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]-3-methoxy-N-methylbenzamide
CID 69495203
4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxy-N,N-dimethylbenzamide
CID 69495185
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136046
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 22136163
4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid
CID 58980765
4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 22135988
4-[4-[[(3R)-1-butyl-3-[(R)-cyclobutyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 56661524
3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 71095302
(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide (CID 69495089) is N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide is CCCCN1C(=O)[C@@H](C(O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(NC(=O)C(C)C)cc3OC)cc1)CC2.
What is the InChIKey of N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide?
The InChIKey is AQBFYOVMUSPDFR-XGDNGBMYSA-N. The full InChI is InChI=1S/C36H50N4O7/c1-5-6-17-40-34(43)31(32(41)26-13-20-46-21-14-26)38-35(44)36(40)15-18-39(19-16-36)23-25-7-10-28(11-8-25)47-29-12-9-27(22-30(29)45-4)37-33(42)24(2)3/h7-12,22,24,26,31-32,41H,5-6,13-21,23H2,1-4H3,(H,37,42)(H,38,44)/t31-,32?/m1/s1.
What are the key properties of N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide?
N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide has a molecular weight of 650.82 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(3R)-1-butyl-3-[hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 69495089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).