(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone

C27H37N3O2 — CID 125019565

IUPAC(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCC(Cc2ccccc2)(C(=O)N2CCNC[C@@H](COCc3ccccc3)C2)CC1
InChIInChI=1S/C27H37N3O2/c1-29-15-12-27(13-16-29,18-23-8-4-2-5-9-23)26(31)30-17-14-28-19-25(20-30)22-32-21-24-10-6-3-7-11-24/h2-11,25,28H,12-22H2,1H3/t25-/m1/s1
InChIKeyXWXZNDLCPHRBNQ-RUZDIDTESA-N
MW435.61 g/mol
LogP3.21
Rot. Bonds7

About (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone

(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 125019565) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
PubChem CID125019565
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCC(Cc2ccccc2)(C(=O)N2CCNC[C@@H](COCc3ccccc3)C2)CC1
InChIInChI=1S/C27H37N3O2/c1-29-15-12-27(13-16-29,18-23-8-4-2-5-9-23)26(31)30-17-14-28-19-25(20-30)22-32-21-24-10-6-3-7-11-24/h2-11,25,28H,12-22H2,1H3/t25-/m1/s1
InChIKeyXWXZNDLCPHRBNQ-RUZDIDTESA-N
XLogP3.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
CID 110148522
(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 22741766
(1-benzylcyclopropyl)-(3-methylpiperazin-1-yl)methanone
CID 119579725
1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110252960
(1-benzylcyclopropyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996210
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclopropyl)methanone
CID 119486293
(3R)-3-(phenylmethoxymethyl)pyrrolidine
CID 26192483
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
CID 119486862
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119336604
(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone;4-methylbenzenesulfonic acid
CID 22741765
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone (CID 125019565) is (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone is CN1CCC(Cc2ccccc2)(C(=O)N2CCNC[C@@H](COCc3ccccc3)C2)CC1.
What is the InChIKey of (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XWXZNDLCPHRBNQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H37N3O2/c1-29-15-12-27(13-16-29,18-23-8-4-2-5-9-23)26(31)30-17-14-28-19-25(20-30)22-32-21-24-10-6-3-7-11-24/h2-11,25,28H,12-22H2,1H3/t25-/m1/s1.
What are the key properties of (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
(4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 435.61 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1-methylpiperidin-4-yl)-[(6R)-6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 125019565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).