N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide

C32H50N4O6 — CID 142313737

IUPACN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
SMILESCN/C=C\C=C(/C=O)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)N(C)CC(OC)OC)c3)CC2)C1
InChIInChI=1S/C32H50N4O6/c1-33-15-6-9-29(25-37)36-19-22-42-32(26-36)13-17-35(18-14-32)16-10-27-7-5-8-28(23-27)11-20-41-21-12-30(38)34(2)24-31(39-3)40-4/h5-9,15,23,25,31,33H,10-14,16-22,24,26H2,1-4H3/b15-6-,29-9+
InChIKeyJWDLTAQUQUCNMJ-VPJJFAJZSA-N
MW586.77 g/mol
LogP2.24
Rot. Bonds17

About N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-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-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide (PubChem CID 142313737) has the molecular formula C32H50N4O6 and a molecular weight of 586.77 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-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-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
PubChem CID142313737
Molecular FormulaC32H50N4O6
Molecular Weight586.77 g/mol
Exact Mass586.37
IUPAC NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
SMILESCN/C=C\C=C(/C=O)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)N(C)CC(OC)OC)c3)CC2)C1
InChIInChI=1S/C32H50N4O6/c1-33-15-6-9-29(25-37)36-19-22-42-32(26-36)13-17-35(18-14-32)16-10-27-7-5-8-28(23-27)11-20-41-21-12-30(38)34(2)24-31(39-3)40-4/h5-9,15,23,25,31,33H,10-14,16-22,24,26H2,1-4H3/b15-6-,29-9+
InChIKeyJWDLTAQUQUCNMJ-VPJJFAJZSA-N
XLogP2.24
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-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-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide (CID 142313737) is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-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-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-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-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide is CN/C=C\C=C(/C=O)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)N(C)CC(OC)OC)c3)CC2)C1.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide?
The InChIKey is JWDLTAQUQUCNMJ-VPJJFAJZSA-N. The full InChI is InChI=1S/C32H50N4O6/c1-33-15-6-9-29(25-37)36-19-22-42-32(26-36)13-17-35(18-14-32)16-10-27-7-5-8-28(23-27)11-20-41-21-12-30(38)34(2)24-31(39-3)40-4/h5-9,15,23,25,31,33H,10-14,16-22,24,26H2,1-4H3/b15-6-,29-9+.
What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-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-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide has a molecular weight of 586.77 g/mol, XLogP of 2.24, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-[4-[(2E,4Z)-5-(methylamino)-1-oxopenta-2,4-dien-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 142313737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).