(1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide

C18H26N2O3 — CID 99829878

IUPAC(1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
SMILESC#CCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-7-10-19-17(21)15-8-5-6-9-16(15)18(22)20-11-13-23-14-12-20/h1,5-6,15-16H,3-4,7-14H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyYISVPXYEJLKAFU-HOTGVXAUSA-N
MW318.42 g/mol
LogP1.35
Rot. Bonds6

About (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide

(1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide (PubChem CID 99829878) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
PubChem CID99829878
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
SMILESC#CCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-7-10-19-17(21)15-8-5-6-9-16(15)18(22)20-11-13-23-14-12-20/h1,5-6,15-16H,3-4,7-14H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyYISVPXYEJLKAFU-HOTGVXAUSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
CID 19133522
(1S,6S)-N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
CID 99778519
N-hex-5-ynylcyclopropanecarboxamide
CID 103758008
2-(morpholine-4-carbonyl)-N-propylcyclopropane-1-carboxamide
CID 109130430
2-methyl-N-pent-4-ynyloxolane-3-carboxamide
CID 103894078
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764
(1R,6S)-N-(3-hydroxy-2-pyridinyl)-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
CID 129477988
2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 103829449
N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 103758684
N-(4-acetylphenyl)-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
CID 19133552
2-amino-N-hex-5-ynylcyclohexane-1-carboxamide
CID 106212965
(1S,6R)-6-(morpholine-4-carbonyl)-N-(4-sulfamoylphenyl)cyclohex-3-ene-1-carboxamide
CID 1125531

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide (CID 99829878) is (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide is C#CCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is YISVPXYEJLKAFU-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-4-7-10-19-17(21)15-8-5-6-9-16(15)18(22)20-11-13-23-14-12-20/h1,5-6,15-16H,3-4,7-14H2,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide?
(1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-hex-5-ynyl-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 99829878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).