tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate

C36H38N4O7 — CID 71679525

IUPACtert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H38N4O7/c1-36(2,3)47-35(42)40-15-13-39(14-16-40)34(41)28-7-5-24(20-32(28)43-4)31-21-29-33(46-31)27(9-12-38-29)23-6-8-30(25(19-23)22-37)45-26-10-17-44-18-11-26/h5-9,12,19-21,26H,10-11,13-18H2,1-4H3
InChIKeyCLKNSUSPCMGYEB-UHFFFAOYSA-N
MW638.72 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate (PubChem CID 71679525) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate
PubChem CID71679525
Molecular FormulaC36H38N4O7
Molecular Weight638.72 g/mol
Exact Mass638.27
IUPAC Nametert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H38N4O7/c1-36(2,3)47-35(42)40-15-13-39(14-16-40)34(41)28-7-5-24(20-32(28)43-4)31-21-29-33(46-31)27(9-12-38-29)23-6-8-30(25(19-23)22-37)45-26-10-17-44-18-11-26/h5-9,12,19-21,26H,10-11,13-18H2,1-4H3
InChIKeyCLKNSUSPCMGYEB-UHFFFAOYSA-N
XLogP6.29
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate (CID 71679525) is tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate is COc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate?
The InChIKey is CLKNSUSPCMGYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O7/c1-36(2,3)47-35(42)40-15-13-39(14-16-40)34(41)28-7-5-24(20-32(28)43-4)31-21-29-33(46-31)27(9-12-38-29)23-6-8-30(25(19-23)22-37)45-26-10-17-44-18-11-26/h5-9,12,19-21,26H,10-11,13-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate has a molecular weight of 638.72 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-2-methoxybenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71679525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).