tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate

C40H49N5O7 — CID 59375904

IUPACtert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)CCc1ccc(-c2cc(N(Cc3c(OC)cc(OC)cc3OC)c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)ncn2)cc1
InChIInChI=1S/C40H49N5O7/c1-40(2,3)52-39(47)44-19-17-43(18-20-44)25-29-9-8-10-31(21-29)45(26-33-35(49-5)22-32(48-4)23-36(33)50-6)37-24-34(41-27-42-37)30-14-11-28(12-15-30)13-16-38(46)51-7/h8-12,14-15,21-24,27H,13,16-20,25-26H2,1-7H3
InChIKeySMCPRFCKZQMVAK-UHFFFAOYSA-N
MW711.86 g/mol
LogP6.67
Rot. Bonds13

About tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 59375904) has the molecular formula C40H49N5O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID59375904
Molecular FormulaC40H49N5O7
Molecular Weight711.86 g/mol
Exact Mass711.36
IUPAC Nametert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)CCc1ccc(-c2cc(N(Cc3c(OC)cc(OC)cc3OC)c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)ncn2)cc1
InChIInChI=1S/C40H49N5O7/c1-40(2,3)52-39(47)44-19-17-43(18-20-44)25-29-9-8-10-31(21-29)45(26-33-35(49-5)22-32(48-4)23-36(33)50-6)37-24-34(41-27-42-37)30-14-11-28(12-15-30)13-16-38(46)51-7/h8-12,14-15,21-24,27H,13,16-20,25-26H2,1-7H3
InChIKeySMCPRFCKZQMVAK-UHFFFAOYSA-N
XLogP6.67
TPSA115.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 171675527
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CID 170979907
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[3-(3-methoxy-3-oxopropyl)phenoxy]methyl]piperidine-1-carboxylate;cyclopropane
CID 144899236
tert-butyl 4-(3-phenylpropanoyloxy)piperazine-1-carboxylate
CID 18407618
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
CID 140599177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 59375904) is tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)CCc1ccc(-c2cc(N(Cc3c(OC)cc(OC)cc3OC)c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)ncn2)cc1.
What is the InChIKey of tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SMCPRFCKZQMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O7/c1-40(2,3)52-39(47)44-19-17-43(18-20-44)25-29-9-8-10-31(21-29)45(26-33-35(49-5)22-32(48-4)23-36(33)50-6)37-24-34(41-27-42-37)30-14-11-28(12-15-30)13-16-38(46)51-7/h8-12,14-15,21-24,27H,13,16-20,25-26H2,1-7H3.
What are the key properties of tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 711.86 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[6-[4-(3-methoxy-3-oxopropyl)phenyl]pyrimidin-4-yl]-[(2,4,6-trimethoxyphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59375904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).