benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

C47H53N5O4 — CID 167463371

IUPACbenzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESO=C(NC1CC2(CCN(CC3CCN(c4ccc(Nc5ccc(OCc6ccccc6)nc5OCc5ccccc5)cc4)CC3)CC2)C1)OCc1ccccc1
InChIInChI=1S/C47H53N5O4/c53-46(56-35-39-14-8-3-9-15-39)49-41-30-47(31-41)24-28-51(29-25-47)32-36-22-26-52(27-23-36)42-18-16-40(17-19-42)48-43-20-21-44(54-33-37-10-4-1-5-11-37)50-45(43)55-34-38-12-6-2-7-13-38/h1-21,36,41,48H,22-35H2,(H,49,53)
InChIKeyBPHVVLWHAXRWDJ-UHFFFAOYSA-N
MW751.97 g/mol
LogP9.37
Rot. Bonds14

About benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (PubChem CID 167463371) has the molecular formula C47H53N5O4 and a molecular weight of 751.97 g/mol. Its IUPAC name is benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
PubChem CID167463371
Molecular FormulaC47H53N5O4
Molecular Weight751.97 g/mol
Exact Mass751.41
IUPAC Namebenzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESO=C(NC1CC2(CCN(CC3CCN(c4ccc(Nc5ccc(OCc6ccccc6)nc5OCc5ccccc5)cc4)CC3)CC2)C1)OCc1ccccc1
InChIInChI=1S/C47H53N5O4/c53-46(56-35-39-14-8-3-9-15-39)49-41-30-47(31-41)24-28-51(29-25-47)32-36-22-26-52(27-23-36)42-18-16-40(17-19-42)48-43-20-21-44(54-33-37-10-4-1-5-11-37)50-45(43)55-34-38-12-6-2-7-13-38/h1-21,36,41,48H,22-35H2,(H,49,53)
InChIKeyBPHVVLWHAXRWDJ-UHFFFAOYSA-N
XLogP9.37
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The IUPAC name of benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (CID 167463371) is benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The canonical SMILES for benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is O=C(NC1CC2(CCN(CC3CCN(c4ccc(Nc5ccc(OCc6ccccc6)nc5OCc5ccccc5)cc4)CC3)CC2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The InChIKey is BPHVVLWHAXRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N5O4/c53-46(56-35-39-14-8-3-9-15-39)49-41-30-47(31-41)24-28-51(29-25-47)32-36-22-26-52(27-23-36)42-18-16-40(17-19-42)48-43-20-21-44(54-33-37-10-4-1-5-11-37)50-45(43)55-34-38-12-6-2-7-13-38/h1-21,36,41,48H,22-35H2,(H,49,53).
What are the key properties of benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate has a molecular weight of 751.97 g/mol, XLogP of 9.37, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-[[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is sourced from PubChem (CID 167463371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).