4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C26H29N3O2 — CID 32601948

IUPAC4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C[C@@H](O)COc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H29N3O2/c27-17-21-9-11-22(12-10-21)18-28-13-4-14-29(16-15-28)19-24(30)20-31-26-8-3-6-23-5-1-2-7-25(23)26/h1-3,5-12,24,30H,4,13-16,18-20H2/t24-/m1/s1
InChIKeySADNTSMIJDIVHI-XMMPIXPASA-N
MW415.54 g/mol
LogP3.66
Rot. Bonds7

About 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 32601948) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID32601948
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C[C@@H](O)COc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H29N3O2/c27-17-21-9-11-22(12-10-21)18-28-13-4-14-29(16-15-28)19-24(30)20-31-26-8-3-6-23-5-1-2-7-25(23)26/h1-3,5-12,24,30H,4,13-16,18-20H2/t24-/m1/s1
InChIKeySADNTSMIJDIVHI-XMMPIXPASA-N
XLogP3.66
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 98788018
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230
2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740953
2-[4-[(2R)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740949
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-3-ol
CID 18081673
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 42931764
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2S)-1-(2-bromophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34207169
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 32601948) is 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C[C@@H](O)COc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is SADNTSMIJDIVHI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N3O2/c27-17-21-9-11-22(12-10-21)18-28-13-4-14-29(16-15-28)19-24(30)20-31-26-8-3-6-23-5-1-2-7-25(23)26/h1-3,5-12,24,30H,4,13-16,18-20H2/t24-/m1/s1.
What are the key properties of 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 415.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 32601948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).