N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide

C27H40N6O4 — CID 59496076

IUPACN-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c1N1CCOCC1
InChIInChI=1S/C27H40N6O4/c1-4-21(34)31-26(2,3)5-6-33-24(32-7-9-37-10-8-32)20(16-29-33)23(35)30-22-18-11-17-12-19(22)15-27(13-17,14-18)25(28)36/h5-6,16-19,22H,4,7-15H2,1-3H3,(H2,28,36)(H,30,35)(H,31,34)/b6-5+
InChIKeyMFDXDQYTBBNVJB-AATRIKPKSA-N
MW512.66 g/mol
LogP1.91
Rot. Bonds8

About N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide

N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide (PubChem CID 59496076) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide
PubChem CID59496076
Molecular FormulaC27H40N6O4
Molecular Weight512.66 g/mol
Exact Mass512.31
IUPAC NameN-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c1N1CCOCC1
InChIInChI=1S/C27H40N6O4/c1-4-21(34)31-26(2,3)5-6-33-24(32-7-9-37-10-8-32)20(16-29-33)23(35)30-22-18-11-17-12-19(22)15-27(13-17,14-18)25(28)36/h5-6,16-19,22H,4,7-15H2,1-3H3,(H2,28,36)(H,30,35)(H,31,34)/b6-5+
InChIKeyMFDXDQYTBBNVJB-AATRIKPKSA-N
XLogP1.91
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide (CID 59496076) is N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide is CCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c1N1CCOCC1.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The InChIKey is MFDXDQYTBBNVJB-AATRIKPKSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-4-21(34)31-26(2,3)5-6-33-24(32-7-9-37-10-8-32)20(16-29-33)23(35)30-22-18-11-17-12-19(22)15-27(13-17,14-18)25(28)36/h5-6,16-19,22H,4,7-15H2,1-3H3,(H2,28,36)(H,30,35)(H,31,34)/b6-5+.
What are the key properties of N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 59496076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).