N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide

C28H38N2O4 — CID 42501115

IUPACN-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
SMILESCOc1cc(CN2CCC3(CC[C@@H](CNC(=O)C(C)C)O3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C28H38N2O4/c1-21(2)27(31)29-18-24-11-12-28(34-24)13-15-30(16-14-28)19-23-9-10-25(26(17-23)32-3)33-20-22-7-5-4-6-8-22/h4-10,17,21,24H,11-16,18-20H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyLCZZGBHXVFEHBB-DEOSSOPVSA-N
MW466.62 g/mol
LogP4.56
Rot. Bonds9

About N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide

N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide (PubChem CID 42501115) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
PubChem CID42501115
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC NameN-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
SMILESCOc1cc(CN2CCC3(CC[C@@H](CNC(=O)C(C)C)O3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C28H38N2O4/c1-21(2)27(31)29-18-24-11-12-28(34-24)13-15-30(16-14-28)19-23-9-10-25(26(17-23)32-3)33-20-22-7-5-4-6-8-22/h4-10,17,21,24H,11-16,18-20H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyLCZZGBHXVFEHBB-DEOSSOPVSA-N
XLogP4.56
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
CID 45207665
2-methyl-N-[[(2R)-8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
CID 42370794
(2S)-2-(3-chlorophenoxy)-N-[[(2R)-8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
CID 26349362
(2S)-N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methoxy-2-phenylacetamide
CID 42343316
N-[[8-[(4-methoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide
CID 45205082
2-methyl-N-[[(2R)-8-[(4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
CID 42367487
(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide
CID 42318491
N-[[(2S)-8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42341477
N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
CID 45203893
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3914392
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide (CID 42501115) is N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide is COc1cc(CN2CCC3(CC[C@@H](CNC(=O)C(C)C)O3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?
The InChIKey is LCZZGBHXVFEHBB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-21(2)27(31)29-18-24-11-12-28(34-24)13-15-30(16-14-28)19-23-9-10-25(26(17-23)32-3)33-20-22-7-5-4-6-8-22/h4-10,17,21,24H,11-16,18-20H2,1-3H3,(H,29,31)/t24-/m0/s1.
What are the key properties of N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?
N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide has a molecular weight of 466.62 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 42501115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).