tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate

C35H40ClN5O6 — CID 67958770

IUPACtert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)C3)CC2)cc1
InChIInChI=1S/C35H40ClN5O6/c1-34(2,3)47-33(44)40-16-14-39(15-17-40)26-6-5-7-27(19-26)46-28-21-41(22-28)30-29(18-25(36)20-37-30)31(42)38-35(12-13-35)24-10-8-23(9-11-24)32(43)45-4/h5-11,18-20,28H,12-17,21-22H2,1-4H3,(H,38,42)
InChIKeySQIQALZOTGHMQE-UHFFFAOYSA-N
MW662.19 g/mol
LogP5.27
Rot. Bonds8

About tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate (PubChem CID 67958770) has the molecular formula C35H40ClN5O6 and a molecular weight of 662.19 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate
PubChem CID67958770
Molecular FormulaC35H40ClN5O6
Molecular Weight662.19 g/mol
Exact Mass661.27
IUPAC Nametert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)C3)CC2)cc1
InChIInChI=1S/C35H40ClN5O6/c1-34(2,3)47-33(44)40-16-14-39(15-17-40)26-6-5-7-27(19-26)46-28-21-41(22-28)30-29(18-25(36)20-37-30)31(42)38-35(12-13-35)24-10-8-23(9-11-24)32(43)45-4/h5-11,18-20,28H,12-17,21-22H2,1-4H3,(H,38,42)
InChIKeySQIQALZOTGHMQE-UHFFFAOYSA-N
XLogP5.27
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.19
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate (CID 67958770) is tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate is COC(=O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4cccc(N5CCN(C(=O)OC(C)(C)C)CC5)c4)C3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
The InChIKey is SQIQALZOTGHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O6/c1-34(2,3)47-33(44)40-16-14-39(15-17-40)26-6-5-7-27(19-26)46-28-21-41(22-28)30-29(18-25(36)20-37-30)31(42)38-35(12-13-35)24-10-8-23(9-11-24)32(43)45-4/h5-11,18-20,28H,12-17,21-22H2,1-4H3,(H,38,42).
What are the key properties of tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate has a molecular weight of 662.19 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[5-chloro-3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]-2-pyridinyl]azetidin-3-yl]oxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67958770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).