N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide

C27H35N3O6 — CID 163125745

IUPACN-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESO=C(N[C@H]1CN(Cc2ccc3c(c2)OCO3)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C27H35N3O6/c31-24-2-1-9-30(17-20-3-8-25-26(16-20)36-19-35-25)18-23(24)28-27(32)21-4-6-22(7-5-21)34-15-12-29-10-13-33-14-11-29/h3-8,16,23-24,31H,1-2,9-15,17-19H2,(H,28,32)/t23-,24+/m0/s1
InChIKeyDFMVJQRUOYZLLV-BJKOFHAPSA-N
MW497.59 g/mol
LogP1.88
Rot. Bonds8

About N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 163125745) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID163125745
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC NameN-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESO=C(N[C@H]1CN(Cc2ccc3c(c2)OCO3)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C27H35N3O6/c31-24-2-1-9-30(17-20-3-8-25-26(16-20)36-19-35-25)18-23(24)28-27(32)21-4-6-22(7-5-21)34-15-12-29-10-13-33-14-11-29/h3-8,16,23-24,31H,1-2,9-15,17-19H2,(H,28,32)/t23-,24+/m0/s1
InChIKeyDFMVJQRUOYZLLV-BJKOFHAPSA-N
XLogP1.88
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 74505316
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
N-benzyl-4-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]azepane-1-carboxamide
CID 74505305
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154641
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 45360401
4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
CID 26741961
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123241646

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 163125745) is N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is O=C(N[C@H]1CN(Cc2ccc3c(c2)OCO3)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is DFMVJQRUOYZLLV-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H35N3O6/c31-24-2-1-9-30(17-20-3-8-25-26(16-20)36-19-35-25)18-23(24)28-27(32)21-4-6-22(7-5-21)34-15-12-29-10-13-33-14-11-29/h3-8,16,23-24,31H,1-2,9-15,17-19H2,(H,28,32)/t23-,24+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 497.59 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 163125745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).