N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide

C29H38N4O3 — CID 59999102

IUPACN-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
SMILESO=C(N[C@@H](CCN1CCC2(CC1)CCN(Cc1cc[n+]([O-])cc1)C2=O)c1ccccc1)C1CCCC1
InChIInChI=1S/C29H38N4O3/c34-27(25-8-4-5-9-25)30-26(24-6-2-1-3-7-24)12-16-31-19-13-29(14-20-31)15-21-32(28(29)35)22-23-10-17-33(36)18-11-23/h1-3,6-7,10-11,17-18,25-26H,4-5,8-9,12-16,19-22H2,(H,30,34)/t26-/m0/s1
InChIKeyVKOOZAZEUQQTMM-SANMLTNESA-N
MW490.65 g/mol
LogP3.57
Rot. Bonds8

About N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide

N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide (PubChem CID 59999102) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
PubChem CID59999102
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC NameN-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
SMILESO=C(N[C@@H](CCN1CCC2(CC1)CCN(Cc1cc[n+]([O-])cc1)C2=O)c1ccccc1)C1CCCC1
InChIInChI=1S/C29H38N4O3/c34-27(25-8-4-5-9-25)30-26(24-6-2-1-3-7-24)12-16-31-19-13-29(14-20-31)15-21-32(28(29)35)22-23-10-17-33(36)18-11-23/h1-3,6-7,10-11,17-18,25-26H,4-5,8-9,12-16,19-22H2,(H,30,34)/t26-/m0/s1
InChIKeyVKOOZAZEUQQTMM-SANMLTNESA-N
XLogP3.57
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride
CID 159743059
N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-(2-chlorophenyl)propyl]cyclopentanecarboxamide
CID 59999020
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
N-[1-(3,4-dichlorophenyl)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclopentanecarboxamide
CID 59999244
N-[3-[2-[(4-chlorophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide
CID 72618129
N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide;hydrochloride
CID 69373335
N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 59998728
N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
CID 59998731
2,2-dimethyl-N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide
CID 72618105
N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride
CID 159548805
methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate
CID 59999024
N-[3-[2-[(4-ethoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide
CID 72618166

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide (CID 59999102) is N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide is O=C(N[C@@H](CCN1CCC2(CC1)CCN(Cc1cc[n+]([O-])cc1)C2=O)c1ccccc1)C1CCCC1.
What is the InChIKey of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The InChIKey is VKOOZAZEUQQTMM-SANMLTNESA-N. The full InChI is InChI=1S/C29H38N4O3/c34-27(25-8-4-5-9-25)30-26(24-6-2-1-3-7-24)12-16-31-19-13-29(14-20-31)15-21-32(28(29)35)22-23-10-17-33(36)18-11-23/h1-3,6-7,10-11,17-18,25-26H,4-5,8-9,12-16,19-22H2,(H,30,34)/t26-/m0/s1.
What are the key properties of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide is sourced from PubChem (CID 59999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).