N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide

C35H54N4O5 — CID 134394719

IUPACN-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
SMILESCCCCN(CC(OC)OC)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2cccc(C)n2)CCO3)c1
InChIInChI=1S/C35H54N4O5/c1-5-6-18-38(27-34(41-3)42-4)33(40)15-24-43-23-14-31-11-8-10-30(26-31)13-19-37-20-16-35(17-21-37)28-39(22-25-44-35)32-12-7-9-29(2)36-32/h7-12,26,34H,5-6,13-25,27-28H2,1-4H3
InChIKeyRGJQSLCRUKKOKI-UHFFFAOYSA-N
MW610.84 g/mol
LogP4.50
Rot. Bonds17

About N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide

N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide (PubChem CID 134394719) has the molecular formula C35H54N4O5 and a molecular weight of 610.84 g/mol. Its IUPAC name is N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
PubChem CID134394719
Molecular FormulaC35H54N4O5
Molecular Weight610.84 g/mol
Exact Mass610.41
IUPAC NameN-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
SMILESCCCCN(CC(OC)OC)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2cccc(C)n2)CCO3)c1
InChIInChI=1S/C35H54N4O5/c1-5-6-18-38(27-34(41-3)42-4)33(40)15-24-43-23-14-31-11-8-10-30(26-31)13-19-37-20-16-35(17-21-37)28-39(22-25-44-35)32-12-7-9-29(2)36-32/h7-12,26,34H,5-6,13-25,27-28H2,1-4H3
InChIKeyRGJQSLCRUKKOKI-UHFFFAOYSA-N
XLogP4.50
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.84
LogP ≤ 54.50
H-Bond Donors ≤ 50
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-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide (CID 134394719) is N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide is CCCCN(CC(OC)OC)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(c2cccc(C)n2)CCO3)c1.
What is the InChIKey of N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
The InChIKey is RGJQSLCRUKKOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N4O5/c1-5-6-18-38(27-34(41-3)42-4)33(40)15-24-43-23-14-31-11-8-10-30(26-31)13-19-37-20-16-35(17-21-37)28-39(22-25-44-35)32-12-7-9-29(2)36-32/h7-12,26,34H,5-6,13-25,27-28H2,1-4H3.
What are the key properties of N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide has a molecular weight of 610.84 g/mol, XLogP of 4.50, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 134394719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).