4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine

C62H100N8O10 — CID 161401540

IUPAC4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine
SMILESC1COCCN1.NC1CCC(C(=O)O)CC1.O=C(NC1CCC(C(=O)N2CCOCC2)CC1)NC12CC3CC(CC(C3)C1)C2.O=C(NC1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2.O=C=NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H35N3O3.C18H28N2O3.C11H15NO.C7H13NO2.C4H9NO/c26-20(25-5-7-28-8-6-25)18-1-3-19(4-2-18)23-21(27)24-22-12-15-9-16(13-22)11-17(10-15)14-22;21-16(22)14-1-3-15(4-2-14)19-17(23)20-18-8-11-5-12(9-18)7-13(6-11)10-18;13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h15-19H,1-14H2,(H2,23,24,27);11-15H,1-10H2,(H,21,22)(H2,19,20,23);8-10H,1-6H2;5-6H,1-4,8H2,(H,9,10);5H,1-4H2
InChIKeyVUHKQGKAORCXSF-UHFFFAOYSA-N
MW1117.53 g/mol
LogP8.06
Rot. Bonds8

About 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine

4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine (PubChem CID 161401540) has the molecular formula C62H100N8O10 and a molecular weight of 1117.53 g/mol. Its IUPAC name is 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine.

Molecular Properties

Compound Name4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine
PubChem CID161401540
Molecular FormulaC62H100N8O10
Molecular Weight1117.53 g/mol
Exact Mass1116.76
IUPAC Name4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine
SMILESC1COCCN1.NC1CCC(C(=O)O)CC1.O=C(NC1CCC(C(=O)N2CCOCC2)CC1)NC12CC3CC(CC(C3)C1)C2.O=C(NC1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2.O=C=NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H35N3O3.C18H28N2O3.C11H15NO.C7H13NO2.C4H9NO/c26-20(25-5-7-28-8-6-25)18-1-3-19(4-2-18)23-21(27)24-22-12-15-9-16(13-22)11-17(10-15)14-22;21-16(22)14-1-3-15(4-2-14)19-17(23)20-18-8-11-5-12(9-18)7-13(6-11)10-18;13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h15-19H,1-14H2,(H2,23,24,27);11-15H,1-10H2,(H,21,22)(H2,19,20,23);8-10H,1-6H2;5-6H,1-4,8H2,(H,9,10);5H,1-4H2
InChIKeyVUHKQGKAORCXSF-UHFFFAOYSA-N
XLogP8.06
TPSA263.11 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.53
LogP ≤ 58.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine?
The IUPAC name of 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine (CID 161401540) is 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine.
What is the SMILES notation for 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine?
The canonical SMILES for 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine is C1COCCN1.NC1CCC(C(=O)O)CC1.O=C(NC1CCC(C(=O)N2CCOCC2)CC1)NC12CC3CC(CC(C3)C1)C2.O=C(NC1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2.O=C=NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine?
The InChIKey is VUHKQGKAORCXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3.C18H28N2O3.C11H15NO.C7H13NO2.C4H9NO/c26-20(25-5-7-28-8-6-25)18-1-3-19(4-2-18)23-21(27)24-22-12-15-9-16(13-22)11-17(10-15)14-22;21-16(22)14-1-3-15(4-2-14)19-17(23)20-18-8-11-5-12(9-18)7-13(6-11)10-18;13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11;8-6-3-1-5(2-4-6)7(9)10;1-3-6-4-2-5-1/h15-19H,1-14H2,(H2,23,24,27);11-15H,1-10H2,(H,21,22)(H2,19,20,23);8-10H,1-6H2;5-6H,1-4,8H2,(H,9,10);5H,1-4H2.
What are the key properties of 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine?
4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine has a molecular weight of 1117.53 g/mol, XLogP of 8.06, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine is sourced from PubChem (CID 161401540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).