N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide

C22H29ClN4O3 — CID 66555911

IUPACN-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1CN(Cc4ccc(Cl)nc4)CCO1)C(C3)C2
InChIInChI=1S/C22H29ClN4O3/c23-18-2-1-13(10-25-18)11-27-3-4-30-17(12-27)20(28)26-19-15-5-14-6-16(19)9-22(7-14,8-15)21(24)29/h1-2,10,14-17,19H,3-9,11-12H2,(H2,24,29)(H,26,28)
InChIKeyWBHTZUOGHCRROG-UHFFFAOYSA-N
MW432.95 g/mol
LogP1.73
Rot. Bonds5

About N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide

N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide (PubChem CID 66555911) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide
PubChem CID66555911
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC NameN-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1CN(Cc4ccc(Cl)nc4)CCO1)C(C3)C2
InChIInChI=1S/C22H29ClN4O3/c23-18-2-1-13(10-25-18)11-27-3-4-30-17(12-27)20(28)26-19-15-5-14-6-16(19)9-22(7-14,8-15)21(24)29/h1-2,10,14-17,19H,3-9,11-12H2,(H2,24,29)(H,26,28)
InChIKeyWBHTZUOGHCRROG-UHFFFAOYSA-N
XLogP1.73
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide (CID 66555911) is N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1CN(Cc4ccc(Cl)nc4)CCO1)C(C3)C2.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide?
The InChIKey is WBHTZUOGHCRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c23-18-2-1-13(10-25-18)11-27-3-4-30-17(12-27)20(28)26-19-15-5-14-6-16(19)9-22(7-14,8-15)21(24)29/h1-2,10,14-17,19H,3-9,11-12H2,(H2,24,29)(H,26,28).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide?
N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide has a molecular weight of 432.95 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 66555911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).