benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate

C30H35NO7 — CID 45104642

IUPACbenzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(O)(c2ccc(OC)c(OC)c2)C2CCN(C(=O)OCc3ccccc3)CC2)cc1OC
InChIInChI=1S/C30H35NO7/c1-34-25-12-10-23(18-27(25)36-3)30(33,24-11-13-26(35-2)28(19-24)37-4)22-14-16-31(17-15-22)29(32)38-20-21-8-6-5-7-9-21/h5-13,18-19,22,33H,14-17,20H2,1-4H3
InChIKeyFDUKFXCFBWZQFN-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.01
Rot. Bonds9

About benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate

benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 45104642) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID45104642
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Namebenzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(O)(c2ccc(OC)c(OC)c2)C2CCN(C(=O)OCc3ccccc3)CC2)cc1OC
InChIInChI=1S/C30H35NO7/c1-34-25-12-10-23(18-27(25)36-3)30(33,24-11-13-26(35-2)28(19-24)37-4)22-14-16-31(17-15-22)29(32)38-20-21-8-6-5-7-9-21/h5-13,18-19,22,33H,14-17,20H2,1-4H3
InChIKeyFDUKFXCFBWZQFN-UHFFFAOYSA-N
XLogP5.01
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 10549065
benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104644
tert-butyl 4-[[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 154634646
4-[[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
CID 155162933
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl aziridine-1-carboxylate;silane
CID 158496499
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 45104642) is benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate is COc1ccc(C(O)(c2ccc(OC)c(OC)c2)C2CCN(C(=O)OCc3ccccc3)CC2)cc1OC.
What is the InChIKey of benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is FDUKFXCFBWZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-34-25-12-10-23(18-27(25)36-3)30(33,24-11-13-26(35-2)28(19-24)37-4)22-14-16-31(17-15-22)29(32)38-20-21-8-6-5-7-9-21/h5-13,18-19,22,33H,14-17,20H2,1-4H3.
What are the key properties of benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate?
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 45104642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).