methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate

C32H40N4O5 — CID 67491703

IUPACmethyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(Oc3ccnc(CN4CCCNCC4)c3)c2)c1OC
InChIInChI=1S/C32H40N4O5/c1-21-8-9-22(16-28(21)41-25-10-12-34-24(19-25)20-36-14-7-11-33-13-15-36)30(37)35-27-18-23(32(2,3)4)17-26(29(27)39-5)31(38)40-6/h8-10,12,16-19,33H,7,11,13-15,20H2,1-6H3,(H,35,37)
InChIKeyPRMVDVRQXHBVBR-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.32
Rot. Bonds8

About methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate

methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate (PubChem CID 67491703) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate
PubChem CID67491703
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC Namemethyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(Oc3ccnc(CN4CCCNCC4)c3)c2)c1OC
InChIInChI=1S/C32H40N4O5/c1-21-8-9-22(16-28(21)41-25-10-12-34-24(19-25)20-36-14-7-11-33-13-15-36)30(37)35-27-18-23(32(2,3)4)17-26(29(27)39-5)31(38)40-6/h8-10,12,16-19,33H,7,11,13-15,20H2,1-6H3,(H,35,37)
InChIKeyPRMVDVRQXHBVBR-UHFFFAOYSA-N
XLogP5.32
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate with MolForge

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Related Compounds

N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 143951251
N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 148825168
N-[5-tert-butyl-2-methoxy-3-(2-methylpropylsulfonylamino)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 67217645
tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate
CID 67217052
tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 67491683
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide
CID 87420721
tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
CID 87313919
N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 87313743
1-[(4-methoxy-2-pyridinyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 167924639
5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide
CID 118168466
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-chloro-3-[[2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]oxy]benzamide
CID 67217459
methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
CID 20742814

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate (CID 67491703) is methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate is COC(=O)c1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(Oc3ccnc(CN4CCCNCC4)c3)c2)c1OC.
What is the InChIKey of methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate?
The InChIKey is PRMVDVRQXHBVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-21-8-9-22(16-28(21)41-25-10-12-34-24(19-25)20-36-14-7-11-33-13-15-36)30(37)35-27-18-23(32(2,3)4)17-26(29(27)39-5)31(38)40-6/h8-10,12,16-19,33H,7,11,13-15,20H2,1-6H3,(H,35,37).
What are the key properties of methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate?
methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate has a molecular weight of 560.70 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 67491703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).