tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate

C28H38N4O4 — CID 142987993

IUPACtert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1CCC2(CC1)CCN(Cc1cccnc1)C2=O)c1ccccc1O
InChIInChI=1S/C28H38N4O4/c1-27(2,3)36-26(35)30-23(22-8-4-5-9-24(22)33)10-15-31-16-11-28(12-17-31)13-18-32(25(28)34)20-21-7-6-14-29-19-21/h4-9,14,19,23,33H,10-13,15-18,20H2,1-3H3,(H,30,35)
InChIKeyOBJLRQBVADKCOU-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.26
Rot. Bonds7

About tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate

tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate (PubChem CID 142987993) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate
PubChem CID142987993
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nametert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN1CCC2(CC1)CCN(Cc1cccnc1)C2=O)c1ccccc1O
InChIInChI=1S/C28H38N4O4/c1-27(2,3)36-26(35)30-23(22-8-4-5-9-24(22)33)10-15-31-16-11-28(12-17-31)13-18-32(25(28)34)20-21-7-6-14-29-19-21/h4-9,14,19,23,33H,10-13,15-18,20H2,1-3H3,(H,30,35)
InChIKeyOBJLRQBVADKCOU-UHFFFAOYSA-N
XLogP4.26
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyridine-3-carboxamide
CID 59999188
1-methyl-N-[3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-1-thiophen-2-ylpropyl]cyclopropane-1-carboxamide
CID 59999066
N-[3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]thiophene-2-carboxamide
CID 59999071
tert-butyl N-[1-(4-chlorophenyl)-3-[2-[(4-methylsulfinylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate
CID 142988008
8-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 91578541
methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate
CID 59999024
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
7-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472911
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 117003122
cyclopentanecarboxamide;8-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 142988082
N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide
CID 142987878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate (CID 142987993) is tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate is CC(C)(C)OC(=O)NC(CCN1CCC2(CC1)CCN(Cc1cccnc1)C2=O)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?
The InChIKey is OBJLRQBVADKCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-27(2,3)36-26(35)30-23(22-8-4-5-9-24(22)33)10-15-31-16-11-28(12-17-31)13-18-32(25(28)34)20-21-7-6-14-29-19-21/h4-9,14,19,23,33H,10-13,15-18,20H2,1-3H3,(H,30,35).
What are the key properties of tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate?
tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate has a molecular weight of 494.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-hydroxyphenyl)-3-[1-oxo-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]propyl]carbamate is sourced from PubChem (CID 142987993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).