1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide

C26H39N5O4 — CID 70909156

IUPAC1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)N[C@@H]2CCC3CC4C2C[C@]4(CO)C3)c1N1CCOCC1
InChIInChI=1S/C26H39N5O4/c1-25(2,24(34)27-3)6-7-31-23(30-8-10-35-11-9-30)19(15-28-31)22(33)29-21-5-4-17-12-20-18(21)14-26(20,13-17)16-32/h6-7,15,17-18,20-21,32H,4-5,8-14,16H2,1-3H3,(H,27,34)(H,29,33)/b7-6+/t17?,18?,20?,21-,26+/m1/s1
InChIKeyXYONJYKQTSORCA-CANVKOMISA-N
MW485.63 g/mol
LogP1.88
Rot. Bonds7

About 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide

1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide (PubChem CID 70909156) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide
PubChem CID70909156
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)N[C@@H]2CCC3CC4C2C[C@]4(CO)C3)c1N1CCOCC1
InChIInChI=1S/C26H39N5O4/c1-25(2,24(34)27-3)6-7-31-23(30-8-10-35-11-9-30)19(15-28-31)22(33)29-21-5-4-17-12-20-18(21)14-26(20,13-17)16-32/h6-7,15,17-18,20-21,32H,4-5,8-14,16H2,1-3H3,(H,27,34)(H,29,33)/b7-6+/t17?,18?,20?,21-,26+/m1/s1
InChIKeyXYONJYKQTSORCA-CANVKOMISA-N
XLogP1.88
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide (CID 70909156) is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide is CNC(=O)C(C)(C)/C=C/n1ncc(C(=O)N[C@@H]2CCC3CC4C2C[C@]4(CO)C3)c1N1CCOCC1.
What is the InChIKey of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
The InChIKey is XYONJYKQTSORCA-CANVKOMISA-N. The full InChI is InChI=1S/C26H39N5O4/c1-25(2,24(34)27-3)6-7-31-23(30-8-10-35-11-9-30)19(15-28-31)22(33)29-21-5-4-17-12-20-18(21)14-26(20,13-17)16-32/h6-7,15,17-18,20-21,32H,4-5,8-14,16H2,1-3H3,(H,27,34)(H,29,33)/b7-6+/t17?,18?,20?,21-,26+/m1/s1.
What are the key properties of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide?
1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-N-[(1R,4R)-1-(hydroxymethyl)-4-tricyclo[5.2.1.03,9]decanyl]-5-morpholin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 70909156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).