ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate

C27H34N4O4 — CID 29084724

IUPACethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1nc(N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIInChI=1S/C27H34N4O4/c1-5-35-27(32)22-12-8-9-15-31(22)18-25-28-21-11-7-6-10-20(21)26(29-25)30(2)17-19-13-14-23(33-3)24(16-19)34-4/h6-7,10-11,13-14,16,22H,5,8-9,12,15,17-18H2,1-4H3/t22-/m0/s1
InChIKeyPUOAQNSZSVKYTP-QFIPXVFZSA-N
MW478.59 g/mol
LogP4.20
Rot. Bonds9

About ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate

ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate (PubChem CID 29084724) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate
PubChem CID29084724
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nameethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1nc(N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIInChI=1S/C27H34N4O4/c1-5-35-27(32)22-12-8-9-15-31(22)18-25-28-21-11-7-6-10-20(21)26(29-25)30(2)17-19-13-14-23(33-3)24(16-19)34-4/h6-7,10-11,13-14,16,22H,5,8-9,12,15,17-18H2,1-4H3/t22-/m0/s1
InChIKeyPUOAQNSZSVKYTP-QFIPXVFZSA-N
XLogP4.20
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperazine-1-carboxylate
CID 25293677
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
ethyl (2R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 792510
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]quinazolin-4-amine
CID 126465938
ethyl 1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2838021
ethyl 1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
CID 79232010
ethyl (2R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 40633764
1-[(4-methoxynaphthalen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040364

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate (CID 29084724) is ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1Cc1nc(N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2n1.
What is the InChIKey of ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate?
The InChIKey is PUOAQNSZSVKYTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-35-27(32)22-12-8-9-15-31(22)18-25-28-21-11-7-6-10-20(21)26(29-25)30(2)17-19-13-14-23(33-3)24(16-19)34-4/h6-7,10-11,13-14,16,22H,5,8-9,12,15,17-18H2,1-4H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate?
ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[4-[(3,4-dimethoxyphenyl)methyl-methylamino]quinazolin-2-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 29084724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).