N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide

C31H46N4O6 — CID 134394547

IUPACN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccc[nH]c2=O)CCO3)c1)OC
InChIInChI=1S/C31H46N4O6/c1-33(23-29(38-2)39-3)28(36)11-20-40-19-10-26-7-4-6-25(22-26)9-15-34-16-12-31(13-17-34)24-35(18-21-41-31)27-8-5-14-32-30(27)37/h4-8,14,22,29H,9-13,15-21,23-24H2,1-3H3,(H,32,37)
InChIKeyMOXQNNGCFFUJOP-UHFFFAOYSA-N
MW570.73 g/mol
LogP2.32
Rot. Bonds14

About N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide

N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide (PubChem CID 134394547) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
PubChem CID134394547
Molecular FormulaC31H46N4O6
Molecular Weight570.73 g/mol
Exact Mass570.34
IUPAC NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccc[nH]c2=O)CCO3)c1)OC
InChIInChI=1S/C31H46N4O6/c1-33(23-29(38-2)39-3)28(36)11-20-40-19-10-26-7-4-6-25(22-26)9-15-34-16-12-31(13-17-34)24-35(18-21-41-31)27-8-5-14-32-30(27)37/h4-8,14,22,29H,9-13,15-21,23-24H2,1-3H3,(H,32,37)
InChIKeyMOXQNNGCFFUJOP-UHFFFAOYSA-N
XLogP2.32
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide (CID 134394547) is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide is COC(CN(C)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2ccc[nH]c2=O)CCO3)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
The InChIKey is MOXQNNGCFFUJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-33(23-29(38-2)39-3)28(36)11-20-40-19-10-26-7-4-6-25(22-26)9-15-34-16-12-31(13-17-34)24-35(18-21-41-31)27-8-5-14-32-30(27)37/h4-8,14,22,29H,9-13,15-21,23-24H2,1-3H3,(H,32,37).
What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide has a molecular weight of 570.73 g/mol, XLogP of 2.32, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 134394547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).