N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

C24H38N4O7 — CID 163430903

IUPACN-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCC#CC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC(OC)OC
InChIInChI=1S/C24H38N4O7/c1-4-5-7-10-18(20(29)21(30)25-17-19(33-2)34-3)26-22(31)24(11-8-6-9-12-24)27-23(32)28-13-15-35-16-14-28/h18-19H,4-6,8-9,11-17H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)
InChIKeyAQJZWBGVQXTYGV-UHFFFAOYSA-N
MW494.59 g/mol
LogP0.32
Rot. Bonds10

About N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide

N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 163430903) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
PubChem CID163430903
Molecular FormulaC24H38N4O7
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC NameN-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
SMILESCCCC#CC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC(OC)OC
InChIInChI=1S/C24H38N4O7/c1-4-5-7-10-18(20(29)21(30)25-17-19(33-2)34-3)26-22(31)24(11-8-6-9-12-24)27-23(32)28-13-15-35-16-14-28/h18-19H,4-6,8-9,11-17H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)
InChIKeyAQJZWBGVQXTYGV-UHFFFAOYSA-N
XLogP0.32
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide (CID 163430903) is N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is CCCC#CC(NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)NCC(OC)OC.
What is the InChIKey of N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is AQJZWBGVQXTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O7/c1-4-5-7-10-18(20(29)21(30)25-17-19(33-2)34-3)26-22(31)24(11-8-6-9-12-24)27-23(32)28-13-15-35-16-14-28/h18-19H,4-6,8-9,11-17H2,1-3H3,(H,25,30)(H,26,31)(H,27,32).
What are the key properties of N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide?
N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(2,2-dimethoxyethylamino)-1,2-dioxooct-4-yn-3-yl]carbamoyl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 163430903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).