methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate

C24H29ClN4O2 — CID 146372473

IUPACmethyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1cnc(C)c(CCl)c1)c1ccc2c(nnn2CC2CC2)c1C
InChIInChI=1S/C24H29ClN4O2/c1-14-19(8-9-20-22(14)27-28-29(20)13-16-6-7-16)21(24(3,4)23(30)31-5)18-10-17(11-25)15(2)26-12-18/h8-10,12,16,21H,6-7,11,13H2,1-5H3
InChIKeyUAAGQJNPHMIYRU-UHFFFAOYSA-N
MW440.98 g/mol
LogP4.92
Rot. Bonds7

About methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate

methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate (PubChem CID 146372473) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
PubChem CID146372473
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Namemethyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1cnc(C)c(CCl)c1)c1ccc2c(nnn2CC2CC2)c1C
InChIInChI=1S/C24H29ClN4O2/c1-14-19(8-9-20-22(14)27-28-29(20)13-16-6-7-16)21(24(3,4)23(30)31-5)18-10-17(11-25)15(2)26-12-18/h8-10,12,16,21H,6-7,11,13H2,1-5H3
InChIKeyUAAGQJNPHMIYRU-UHFFFAOYSA-N
XLogP4.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate
CID 146413366
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate
CID 146372110
3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146372275
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 123425755
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146413001
(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
CID 146399679
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155730683
3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid
CID 146372593
3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123900
N-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]methanesulfonamide
CID 123407919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate (CID 146372473) is methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1cnc(C)c(CCl)c1)c1ccc2c(nnn2CC2CC2)c1C.
What is the InChIKey of methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
The InChIKey is UAAGQJNPHMIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-14-19(8-9-20-22(14)27-28-29(20)13-16-6-7-16)21(24(3,4)23(30)31-5)18-10-17(11-25)15(2)26-12-18/h8-10,12,16,21H,6-7,11,13H2,1-5H3.
What are the key properties of methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate has a molecular weight of 440.98 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146372473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).