propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

C31H38ClN3O3 — CID 135216684

IUPACpropan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCc1cccc(Cl)c1COc1ccc(-c2cnc(C)c(CC(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1
InChIInChI=1S/C31H38ClN3O3/c1-20(2)38-29(36)16-24-22(4)33-18-25(30(24)35-14-12-31(5,6)13-15-35)23-10-11-28(34-17-23)37-19-26-21(3)8-7-9-27(26)32/h7-11,17-18,20H,12-16,19H2,1-6H3
InChIKeyREAYPKQYPKGFAG-UHFFFAOYSA-N
MW536.12 g/mol
LogP7.11
Rot. Bonds8

About propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (PubChem CID 135216684) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
PubChem CID135216684
Molecular FormulaC31H38ClN3O3
Molecular Weight536.12 g/mol
Exact Mass535.26
IUPAC Namepropan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCc1cccc(Cl)c1COc1ccc(-c2cnc(C)c(CC(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1
InChIInChI=1S/C31H38ClN3O3/c1-20(2)38-29(36)16-24-22(4)33-18-25(30(24)35-14-12-31(5,6)13-15-35)23-10-11-28(34-17-23)37-19-26-21(3)8-7-9-27(26)32/h7-11,17-18,20H,12-16,19H2,1-6H3
InChIKeyREAYPKQYPKGFAG-UHFFFAOYSA-N
XLogP7.11
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 153377803
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 153377886
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 135216480
2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 153377841
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
CID 146282137
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
CID 135216432
2-[5-[5-[2-(2-chloro-6-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
CID 135216502
propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 135216719
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-fluorophenyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398914
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(2-phenylphenyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398821
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-methoxy-4-pyridinyl)-2-methyl-3-pyridinyl]acetic acid
CID 135216314
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398928

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (CID 135216684) is propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is Cc1cccc(Cl)c1COc1ccc(-c2cnc(C)c(CC(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1.
What is the InChIKey of propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The InChIKey is REAYPKQYPKGFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3/c1-20(2)38-29(36)16-24-22(4)33-18-25(30(24)35-14-12-31(5,6)13-15-35)23-10-11-28(34-17-23)37-19-26-21(3)8-7-9-27(26)32/h7-11,17-18,20H,12-16,19H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate has a molecular weight of 536.12 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[6-[(2-chloro-6-methylphenyl)methoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 135216684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).