tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate

C40H44N4O5 — CID 168882556

IUPACtert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)N2CC=C(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cn3)CC2)CC1
InChIInChI=1S/C40H44N4O5/c1-40(2,3)49-38(45)32-20-24-44(25-21-32)39(46)43-22-18-31(19-23-43)35-16-14-33(26-41-35)34-15-17-36(47-27-29-10-6-4-7-11-29)42-37(34)48-28-30-12-8-5-9-13-30/h4-18,26,32H,19-25,27-28H2,1-3H3
InChIKeyPMTOCYKSEYUWGW-UHFFFAOYSA-N
MW660.82 g/mol
LogP7.56
Rot. Bonds9

About tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate

tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate (PubChem CID 168882556) has the molecular formula C40H44N4O5 and a molecular weight of 660.82 g/mol. Its IUPAC name is tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate
PubChem CID168882556
Molecular FormulaC40H44N4O5
Molecular Weight660.82 g/mol
Exact Mass660.33
IUPAC Nametert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(C(=O)N2CC=C(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cn3)CC2)CC1
InChIInChI=1S/C40H44N4O5/c1-40(2,3)49-38(45)32-20-24-44(25-21-32)39(46)43-22-18-31(19-23-43)35-16-14-33(26-41-35)34-15-17-36(47-27-29-10-6-4-7-11-29)42-37(34)48-28-30-12-8-5-9-13-30/h4-18,26,32H,19-25,27-28H2,1-3H3
InChIKeyPMTOCYKSEYUWGW-UHFFFAOYSA-N
XLogP7.56
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate (CID 168882556) is tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(C(=O)N2CC=C(c3ccc(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is PMTOCYKSEYUWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O5/c1-40(2,3)49-38(45)32-20-24-44(25-21-32)39(46)43-22-18-31(19-23-43)35-16-14-33(26-41-35)34-15-17-36(47-27-29-10-6-4-7-11-29)42-37(34)48-28-30-12-8-5-9-13-30/h4-18,26,32H,19-25,27-28H2,1-3H3.
What are the key properties of tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate?
tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 168882556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).