tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate

C31H33Cl2N3O5 — CID 69131569

IUPACtert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCOc1c(C#N)c(OC)c2ccccc2c1C(=O)NCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33Cl2N3O5/c1-30(2,3)41-29(38)36-14-12-31(13-15-36,19-10-11-23(32)24(33)16-19)18-35-28(37)25-20-8-6-7-9-21(20)26(39-4)22(17-34)27(25)40-5/h6-11,16H,12-15,18H2,1-5H3,(H,35,37)
InChIKeyASBDKGAIOQXABL-UHFFFAOYSA-N
MW598.53 g/mol
LogP6.73
Rot. Bonds6

About tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate

tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate (PubChem CID 69131569) has the molecular formula C31H33Cl2N3O5 and a molecular weight of 598.53 g/mol. Its IUPAC name is tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate
PubChem CID69131569
Molecular FormulaC31H33Cl2N3O5
Molecular Weight598.53 g/mol
Exact Mass597.18
IUPAC Nametert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCOc1c(C#N)c(OC)c2ccccc2c1C(=O)NCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33Cl2N3O5/c1-30(2,3)41-29(38)36-14-12-31(13-15-36,19-10-11-23(32)24(33)16-19)18-35-28(37)25-20-8-6-7-9-21(20)26(39-4)22(17-34)27(25)40-5/h6-11,16H,12-15,18H2,1-5H3,(H,35,37)
InChIKeyASBDKGAIOQXABL-UHFFFAOYSA-N
XLogP6.73
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate (CID 69131569) is tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate is COc1c(C#N)c(OC)c2ccccc2c1C(=O)NCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The InChIKey is ASBDKGAIOQXABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5/c1-30(2,3)41-29(38)36-14-12-31(13-15-36,19-10-11-23(32)24(33)16-19)18-35-28(37)25-20-8-6-7-9-21(20)26(39-4)22(17-34)27(25)40-5/h6-11,16H,12-15,18H2,1-5H3,(H,35,37).
What are the key properties of tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate has a molecular weight of 598.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-cyano-2,4-dimethoxynaphthalene-1-carbonyl)amino]methyl]-4-(3,4-dichlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 69131569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).