methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate

C30H36N4O6 — CID 66912180

IUPACmethyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate
SMILESCCOc1cc(CN2CCC(Nc3nc4cccc(OCC(=O)OC)c4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C30H36N4O6/c1-4-37-25-17-21(18-26(38-5-2)28(25)34-13-6-7-14-34)19-33-15-11-22(12-16-33)31-30-32-23-9-8-10-24(29(23)40-30)39-20-27(35)36-3/h6-10,13-14,17-18,22H,4-5,11-12,15-16,19-20H2,1-3H3,(H,31,32)
InChIKeyIDJFYKVRCQUAHJ-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.04
Rot. Bonds12

About methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate

methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate (PubChem CID 66912180) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate
PubChem CID66912180
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Namemethyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate
SMILESCCOc1cc(CN2CCC(Nc3nc4cccc(OCC(=O)OC)c4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C30H36N4O6/c1-4-37-25-17-21(18-26(38-5-2)28(25)34-13-6-7-14-34)19-33-15-11-22(12-16-33)31-30-32-23-9-8-10-24(29(23)40-30)39-20-27(35)36-3/h6-10,13-14,17-18,22H,4-5,11-12,15-16,19-20H2,1-3H3,(H,31,32)
InChIKeyIDJFYKVRCQUAHJ-UHFFFAOYSA-N
XLogP5.04
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912344
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 69252693
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 66912188
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 69254963
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate (CID 66912180) is methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate is CCOc1cc(CN2CCC(Nc3nc4cccc(OCC(=O)OC)c4o3)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate?
The InChIKey is IDJFYKVRCQUAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-4-37-25-17-21(18-26(38-5-2)28(25)34-13-6-7-14-34)19-33-15-11-22(12-16-33)31-30-32-23-9-8-10-24(29(23)40-30)39-20-27(35)36-3/h6-10,13-14,17-18,22H,4-5,11-12,15-16,19-20H2,1-3H3,(H,31,32).
What are the key properties of methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate?
methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate has a molecular weight of 548.64 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate is sourced from PubChem (CID 66912180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).